6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone

C145H130BrCl6F14N23O15 — CID 158114574

IUPAC6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone
SMILESCC(F)[C@]1(c2cc(CC(=O)c3ccc(Br)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.COc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C(C)F)N=C(N)O[C@@H]4C[C@@H]43)c2)c(Cl)c1.Cc1cc(C#N)cnc1C(=O)Cc1ccc(F)c([C@@]2(C(C)F)N=C(N)O[C@@H]3C[C@@H]32)c1.Cc1cc(Cl)cnc1C(=O)Cc1ccc(F)c([C@@]2(C(C)F)N=C(N)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C22H20F2N4O2.C21H17ClF2N4O2.C21H20ClF2N3O3.C21H20ClF2N3O2.C20H18BrF2N3O2.C20H17Cl2F2N3O2.C20H18ClF2N3O2/c1-11-5-14(9-25)10-27-20(11)18(29)7-13-3-4-17(24)15(6-13)22(12(2)23)16-8-19(16)30-21(26)28-22;1-10(23)21(14-7-18(14)30-20(26)28-21)13-4-11(2-3-16(13)24)6-17(29)19-15(22)5-12(8-25)9-27-19;1-10(23)21(14-8-18(14)30-20(25)27-21)13-5-11(3-4-16(13)24)6-17(28)19-15(22)7-12(29-2)9-26-19;1-10-5-13(22)9-26-19(10)17(28)7-12-3-4-16(24)14(6-12)21(11(2)23)15-8-18(15)29-20(25)27-21;1-10(22)20(14-8-18(14)28-19(24)26-20)13-6-11(2-4-15(13)23)7-17(27)16-5-3-12(21)9-25-16;1-9(23)20(13-7-17(13)29-19(25)27-20)12-4-10(2-3-15(12)24)5-16(28)18-14(22)6-11(21)8-26-18;1-10(22)20(14-8-18(14)28-19(24)26-20)13-6-11(2-4-15(13)23)7-17(27)16-5-3-12(21)9-25-16/h3-6,10,12,16,19H,7-8H2,1-2H3,(H2,26,28);2-5,9-10,14,18H,6-7H2,1H3,(H2,26,28);3-5,7,9-10,14,18H,6,8H2,1-2H3,(H2,25,27);3-6,9,11,15,18H,7-8H2,1-2H3,(H2,25,27);2-6,9-10,14,18H,7-8H2,1H3,(H2,24,26);2-4,6,8-9,13,17H,5,7H2,1H3,(H2,25,27);2-6,9-10,14,18H,7-8H2,1H3,(H2,24,26)/t12?,16-,19+,22+;2*10?,14-,18+,21+;11?,15-,18+,21+;10?,14-,18+,20+;9?,13-,17+,20+;10?,14-,18+,20+/m0000000/s1
InChIKeyFQVNWOGLBOIQEY-FLOPMDBVSA-N
MW2993.37 g/mol
LogP25.58
Rot. Bonds36

About 6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-fluorophenyl]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-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone (PubChem CID 158114574) has the molecular formula C145H130BrCl6F14N23O15 and a molecular weight of 2993.37 g/mol. Its IUPAC name is 6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone
PubChem CID158114574
Molecular FormulaC145H130BrCl6F14N23O15
Molecular Weight2993.37 g/mol
Exact Mass2987.72
IUPAC Name6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone
SMILESCC(F)[C@]1(c2cc(CC(=O)c3ccc(Br)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.COc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C(C)F)N=C(N)O[C@@H]4C[C@@H]43)c2)c(Cl)c1.Cc1cc(C#N)cnc1C(=O)Cc1ccc(F)c([C@@]2(C(C)F)N=C(N)O[C@@H]3C[C@@H]32)c1.Cc1cc(Cl)cnc1C(=O)Cc1ccc(F)c([C@@]2(C(C)F)N=C(N)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C22H20F2N4O2.C21H17ClF2N4O2.C21H20ClF2N3O3.C21H20ClF2N3O2.C20H18BrF2N3O2.C20H17Cl2F2N3O2.C20H18ClF2N3O2/c1-11-5-14(9-25)10-27-20(11)18(29)7-13-3-4-17(24)15(6-13)22(12(2)23)16-8-19(16)30-21(26)28-22;1-10(23)21(14-7-18(14)30-20(26)28-21)13-4-11(2-3-16(13)24)6-17(29)19-15(22)5-12(8-25)9-27-19;1-10(23)21(14-8-18(14)30-20(25)27-21)13-5-11(3-4-16(13)24)6-17(28)19-15(22)7-12(29-2)9-26-19;1-10-5-13(22)9-26-19(10)17(28)7-12-3-4-16(24)14(6-12)21(11(2)23)15-8-18(15)29-20(25)27-21;1-10(22)20(14-8-18(14)28-19(24)26-20)13-6-11(2-4-15(13)23)7-17(27)16-5-3-12(21)9-25-16;1-9(23)20(13-7-17(13)29-19(25)27-20)12-4-10(2-3-15(12)24)5-16(28)18-14(22)6-11(21)8-26-18;1-10(22)20(14-8-18(14)28-19(24)26-20)13-6-11(2-4-15(13)23)7-17(27)16-5-3-12(21)9-25-16/h3-6,10,12,16,19H,7-8H2,1-2H3,(H2,26,28);2-5,9-10,14,18H,6-7H2,1H3,(H2,26,28);3-5,7,9-10,14,18H,6,8H2,1-2H3,(H2,25,27);3-6,9,11,15,18H,7-8H2,1-2H3,(H2,25,27);2-6,9-10,14,18H,7-8H2,1H3,(H2,24,26);2-4,6,8-9,13,17H,5,7H2,1H3,(H2,25,27);2-6,9-10,14,18H,7-8H2,1H3,(H2,24,26)/t12?,16-,19+,22+;2*10?,14-,18+,21+;11?,15-,18+,21+;10?,14-,18+,20+;9?,13-,17+,20+;10?,14-,18+,20+/m0000000/s1
InChIKeyFQVNWOGLBOIQEY-FLOPMDBVSA-N
XLogP25.58
TPSA599.80 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds36
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002993.37
LogP ≤ 525.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Analyze 6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone?
The IUPAC name of 6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone (CID 158114574) is 6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone.
What is the SMILES notation for 6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone?
The canonical SMILES for 6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone is CC(F)[C@]1(c2cc(CC(=O)c3ccc(Br)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.COc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C(C)F)N=C(N)O[C@@H]4C[C@@H]43)c2)c(Cl)c1.Cc1cc(C#N)cnc1C(=O)Cc1ccc(F)c([C@@]2(C(C)F)N=C(N)O[C@@H]3C[C@@H]32)c1.Cc1cc(Cl)cnc1C(=O)Cc1ccc(F)c([C@@]2(C(C)F)N=C(N)O[C@@H]3C[C@@H]32)c1.
What is the InChIKey of 6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone?
The InChIKey is FQVNWOGLBOIQEY-FLOPMDBVSA-N. The full InChI is InChI=1S/C22H20F2N4O2.C21H17ClF2N4O2.C21H20ClF2N3O3.C21H20ClF2N3O2.C20H18BrF2N3O2.C20H17Cl2F2N3O2.C20H18ClF2N3O2/c1-11-5-14(9-25)10-27-20(11)18(29)7-13-3-4-17(24)15(6-13)22(12(2)23)16-8-19(16)30-21(26)28-22;1-10(23)21(14-7-18(14)30-20(26)28-21)13-4-11(2-3-16(13)24)6-17(29)19-15(22)5-12(8-25)9-27-19;1-10(23)21(14-8-18(14)30-20(25)27-21)13-5-11(3-4-16(13)24)6-17(28)19-15(22)7-12(29-2)9-26-19;1-10-5-13(22)9-26-19(10)17(28)7-12-3-4-16(24)14(6-12)21(11(2)23)15-8-18(15)29-20(25)27-21;1-10(22)20(14-8-18(14)28-19(24)26-20)13-6-11(2-4-15(13)23)7-17(27)16-5-3-12(21)9-25-16;1-9(23)20(13-7-17(13)29-19(25)27-20)12-4-10(2-3-15(12)24)5-16(28)18-14(22)6-11(21)8-26-18;1-10(22)20(14-8-18(14)28-19(24)26-20)13-6-11(2-4-15(13)23)7-17(27)16-5-3-12(21)9-25-16/h3-6,10,12,16,19H,7-8H2,1-2H3,(H2,26,28);2-5,9-10,14,18H,6-7H2,1H3,(H2,26,28);3-5,7,9-10,14,18H,6,8H2,1-2H3,(H2,25,27);3-6,9,11,15,18H,7-8H2,1-2H3,(H2,25,27);2-6,9-10,14,18H,7-8H2,1H3,(H2,24,26);2-4,6,8-9,13,17H,5,7H2,1H3,(H2,25,27);2-6,9-10,14,18H,7-8H2,1H3,(H2,24,26)/t12?,16-,19+,22+;2*10?,14-,18+,21+;11?,15-,18+,21+;10?,14-,18+,20+;9?,13-,17+,20+;10?,14-,18+,20+/m0000000/s1.
What are the key properties of 6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-fluorophenyl]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-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone has a molecular weight of 2993.37 g/mol, XLogP of 25.58, 36 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-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-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone is sourced from PubChem (CID 158114574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).