2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile

C172H158Cl5F14N29O19 — CID 157403571

IUPAC2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile
SMILESCC#CCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(CC)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1.CC[C@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ncc(OC)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.Cc1cc(C#N)cnc1C(=O)Cc1cc(C)c(F)c([C@@]2(C(C)F)N=C(N)O[C@@H]3C[C@@H]32)c1.Cc1cc(CC(=O)c2ncc(C#N)cc2Cl)cc([C@@]2(C(C)F)N=C(N)O[C@@H]3C[C@@H]32)c1F.Cc1cc(OC(F)F)cnc1C(=O)Cc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C23H22F2N4O2.C23H23FN4O3.C22H19ClF2N4O2.C21H18ClFN4O2.C21H21ClFN3O3.C21H18F5N3O3.C21H19FN4O2.C20H18Cl2FN3O2/c1-11-4-14(7-18(30)21-12(2)5-15(9-26)10-28-21)6-17(20(11)25)23(13(3)24)16-8-19(16)31-22(27)29-23;1-3-5-8-30-21-13-26-18(12-27-21)19(29)10-14-6-7-17(24)15(9-14)23(4-2)16-11-20(16)31-22(25)28-23;1-10-3-12(6-17(30)20-16(23)5-13(8-26)9-28-20)4-15(19(10)25)22(11(2)24)14-7-18(14)31-21(27)29-22;1-2-21(14-8-18(14)29-20(25)27-21)13-5-11(3-4-16(13)23)7-17(28)19-15(22)6-12(9-24)10-26-19;1-3-21(14-9-18(14)29-20(24)26-21)13-6-11(4-5-16(13)23)7-17(27)19-15(22)8-12(28-2)10-25-19;1-9-4-11(31-19(25)26)8-28-17(9)15(30)6-10-2-3-14(22)12(5-10)21(18(23)24)13-7-16(13)32-20(27)29-21;1-2-21(15-9-19(15)28-20(24)26-21)14-7-12(3-5-16(14)22)8-18(27)17-6-4-13(10-23)11-25-17;1-2-20(13-8-17(13)28-19(24)26-20)12-5-10(3-4-15(12)23)6-16(27)18-14(22)7-11(21)9-25-18/h4-6,10,13,16,19H,7-8H2,1-3H3,(H2,27,29);6-7,9,12-13,16,20H,4,8,10-11H2,1-2H3,(H2,25,28);3-5,9,11,14,18H,6-7H2,1-2H3,(H2,27,29);3-6,10,14,18H,2,7-8H2,1H3,(H2,25,27);4-6,8,10,14,18H,3,7,9H2,1-2H3,(H2,24,26);2-5,8,13,16,18-19H,6-7H2,1H3,(H2,27,29);3-7,11,15,19H,2,8-9H2,1H3,(H2,24,26);3-5,7,9,13,17H,2,6,8H2,1H3,(H2,24,26)/t13?,16-,19+,23-;16-,20+,23+;11?,14-,18+,22-;2*14-,18+,21+;13-,16+,21+;15-,19+,21+;13-,17+,20+/m00000000/s1
InChIKeyBNLLRXPFJYKXEL-SCSPAQJVSA-N
MW3378.58 g/mol
LogP28.02
Rot. Bonds45

About 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile

2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile (PubChem CID 157403571) has the molecular formula C172H158Cl5F14N29O19 and a molecular weight of 3378.58 g/mol. Its IUPAC name is 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile
PubChem CID157403571
Molecular FormulaC172H158Cl5F14N29O19
Molecular Weight3378.58 g/mol
Exact Mass3374.05
IUPAC Name2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile
SMILESCC#CCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(CC)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1.CC[C@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ncc(OC)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.Cc1cc(C#N)cnc1C(=O)Cc1cc(C)c(F)c([C@@]2(C(C)F)N=C(N)O[C@@H]3C[C@@H]32)c1.Cc1cc(CC(=O)c2ncc(C#N)cc2Cl)cc([C@@]2(C(C)F)N=C(N)O[C@@H]3C[C@@H]32)c1F.Cc1cc(OC(F)F)cnc1C(=O)Cc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C23H22F2N4O2.C23H23FN4O3.C22H19ClF2N4O2.C21H18ClFN4O2.C21H21ClFN3O3.C21H18F5N3O3.C21H19FN4O2.C20H18Cl2FN3O2/c1-11-4-14(7-18(30)21-12(2)5-15(9-26)10-28-21)6-17(20(11)25)23(13(3)24)16-8-19(16)31-22(27)29-23;1-3-5-8-30-21-13-26-18(12-27-21)19(29)10-14-6-7-17(24)15(9-14)23(4-2)16-11-20(16)31-22(25)28-23;1-10-3-12(6-17(30)20-16(23)5-13(8-26)9-28-20)4-15(19(10)25)22(11(2)24)14-7-18(14)31-21(27)29-22;1-2-21(14-8-18(14)29-20(25)27-21)13-5-11(3-4-16(13)23)7-17(28)19-15(22)6-12(9-24)10-26-19;1-3-21(14-9-18(14)29-20(24)26-21)13-6-11(4-5-16(13)23)7-17(27)19-15(22)8-12(28-2)10-25-19;1-9-4-11(31-19(25)26)8-28-17(9)15(30)6-10-2-3-14(22)12(5-10)21(18(23)24)13-7-16(13)32-20(27)29-21;1-2-21(15-9-19(15)28-20(24)26-21)14-7-12(3-5-16(14)22)8-18(27)17-6-4-13(10-23)11-25-17;1-2-20(13-8-17(13)28-19(24)26-20)12-5-10(3-4-15(12)23)6-16(27)18-14(22)7-11(21)9-25-18/h4-6,10,13,16,19H,7-8H2,1-3H3,(H2,27,29);6-7,9,12-13,16,20H,4,8,10-11H2,1-2H3,(H2,25,28);3-5,9,11,14,18H,6-7H2,1-2H3,(H2,27,29);3-6,10,14,18H,2,7-8H2,1H3,(H2,25,27);4-6,8,10,14,18H,3,7,9H2,1-2H3,(H2,24,26);2-5,8,13,16,18-19H,6-7H2,1H3,(H2,27,29);3-7,11,15,19H,2,8-9H2,1H3,(H2,24,26);3-5,7,9,13,17H,2,6,8H2,1H3,(H2,24,26)/t13?,16-,19+,23-;16-,20+,23+;11?,14-,18+,22-;2*14-,18+,21+;13-,16+,21+;15-,19+,21+;13-,17+,20+/m00000000/s1
InChIKeyBNLLRXPFJYKXEL-SCSPAQJVSA-N
XLogP28.02
TPSA756.30 Ų
H-Bond Donors8
H-Bond Acceptors48
Rotatable Bonds45
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003378.58
LogP ≤ 528.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1048

Analyze 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile with MolForge

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What is the IUPAC name of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile (CID 157403571) is 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile is CC#CCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(CC)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1.CC[C@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ncc(OC)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.Cc1cc(C#N)cnc1C(=O)Cc1cc(C)c(F)c([C@@]2(C(C)F)N=C(N)O[C@@H]3C[C@@H]32)c1.Cc1cc(CC(=O)c2ncc(C#N)cc2Cl)cc([C@@]2(C(C)F)N=C(N)O[C@@H]3C[C@@H]32)c1F.Cc1cc(OC(F)F)cnc1C(=O)Cc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1.
What is the InChIKey of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile?
The InChIKey is BNLLRXPFJYKXEL-SCSPAQJVSA-N. The full InChI is InChI=1S/C23H22F2N4O2.C23H23FN4O3.C22H19ClF2N4O2.C21H18ClFN4O2.C21H21ClFN3O3.C21H18F5N3O3.C21H19FN4O2.C20H18Cl2FN3O2/c1-11-4-14(7-18(30)21-12(2)5-15(9-26)10-28-21)6-17(20(11)25)23(13(3)24)16-8-19(16)31-22(27)29-23;1-3-5-8-30-21-13-26-18(12-27-21)19(29)10-14-6-7-17(24)15(9-14)23(4-2)16-11-20(16)31-22(25)28-23;1-10-3-12(6-17(30)20-16(23)5-13(8-26)9-28-20)4-15(19(10)25)22(11(2)24)14-7-18(14)31-21(27)29-22;1-2-21(14-8-18(14)29-20(25)27-21)13-5-11(3-4-16(13)23)7-17(28)19-15(22)6-12(9-24)10-26-19;1-3-21(14-9-18(14)29-20(24)26-21)13-6-11(4-5-16(13)23)7-17(27)19-15(22)8-12(28-2)10-25-19;1-9-4-11(31-19(25)26)8-28-17(9)15(30)6-10-2-3-14(22)12(5-10)21(18(23)24)13-7-16(13)32-20(27)29-21;1-2-21(15-9-19(15)28-20(24)26-21)14-7-12(3-5-16(14)22)8-18(27)17-6-4-13(10-23)11-25-17;1-2-20(13-8-17(13)28-19(24)26-20)12-5-10(3-4-15(12)23)6-16(27)18-14(22)7-11(21)9-25-18/h4-6,10,13,16,19H,7-8H2,1-3H3,(H2,27,29);6-7,9,12-13,16,20H,4,8,10-11H2,1-2H3,(H2,25,28);3-5,9,11,14,18H,6-7H2,1-2H3,(H2,27,29);3-6,10,14,18H,2,7-8H2,1H3,(H2,25,27);4-6,8,10,14,18H,3,7,9H2,1-2H3,(H2,24,26);2-5,8,13,16,18-19H,6-7H2,1H3,(H2,27,29);3-7,11,15,19H,2,8-9H2,1H3,(H2,24,26);3-5,7,9,13,17H,2,6,8H2,1H3,(H2,24,26)/t13?,16-,19+,23-;16-,20+,23+;11?,14-,18+,22-;2*14-,18+,21+;13-,16+,21+;15-,19+,21+;13-,17+,20+/m00000000/s1.
What are the key properties of 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile?
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile has a molecular weight of 3378.58 g/mol, XLogP of 28.02, 45 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]acetyl]-5-methylpyridine-3-carbonitrile is sourced from PubChem (CID 157403571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).