2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone

C145H131BrCl2F33N29O17 — CID 157250690

IUPAC2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone
SMILESC#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(C)(F)F)OC(N)=N3)c2)cn1.CC#CCOc1ccc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(C)(F)F)OC(N)=N3)c2)nc1.CC#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(C)(F)F)OC(N)=N3)c2)cn1.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(Br)cn3)cnc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)cc(F)c2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3nn(C(F)F)cc3Cl)cnc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2nc(CC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)O1
InChIInChI=1S/C24H22F5N3O3.C23H21F5N4O3.C22H19F5N4O3.C21H18F4N4O2.C19H18BrF3N4O2.C18H16ClF6N5O2.C18H17ClF5N5O2/c1-3-4-7-34-15-5-6-18(31-12-15)19(33)10-14-8-16(21(27)17(26)9-14)24(13-25)11-20(23(2,28)29)35-22(30)32-24;1-3-4-5-34-19-11-30-16(10-31-19)17(33)8-13-6-14(20(26)15(25)7-13)23(12-24)9-18(22(2,27)28)35-21(29)32-23;1-3-4-33-18-10-29-15(9-30-18)16(32)7-12-5-13(19(25)14(24)6-12)22(11-23)8-17(21(2,26)27)34-20(28)31-22;1-20(8-17(21(2,24)25)31-19(27)29-20)13-5-12(6-14(22)18(13)23)7-16(30)15-4-3-11(9-26)10-28-15;1-18(7-15(19(2,22)23)29-17(24)27-18)12-5-10(8-26-16(12)21)6-14(28)13-4-3-11(20)9-25-13;1-17(24,25)12-5-18(7-20,28-16(26)32-12)14-10(21)3-2-8(27-14)4-11(31)13-9(19)6-30(29-13)15(22)23;1-17(5-12(18(2,23)24)31-16(25)27-17)9-3-8(6-26-14(9)20)4-11(30)13-10(19)7-29(28-13)15(21)22/h5-6,8-9,12,20H,7,10-11,13H2,1-2H3,(H2,30,32);6-7,10-11,18H,5,8-9,12H2,1-2H3,(H2,29,32);1,5-6,9-10,17H,4,7-8,11H2,2H3,(H2,28,31);3-6,10,17H,7-8H2,1-2H3,(H2,27,29);3-5,8-9,15H,6-7H2,1-2H3,(H2,24,27);2-3,6,12,15H,4-5,7H2,1H3,(H2,26,28);3,6-7,12,15H,4-5H2,1-2H3,(H2,25,27)/t20-,24+;18-,23+;17-,22+;17-,20-;15-,18-;12-,18+;12-,17-/m0000000/s1
InChIKeyAWHOJERNGKPVRQ-NKPBYJFYSA-N
MW3329.57 g/mol
LogP25.82
Rot. Bonds47

About 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone

2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone (PubChem CID 157250690) has the molecular formula C145H131BrCl2F33N29O17 and a molecular weight of 3329.57 g/mol. Its IUPAC name is 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone
PubChem CID157250690
Molecular FormulaC145H131BrCl2F33N29O17
Molecular Weight3329.57 g/mol
Exact Mass3325.83
IUPAC Name2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone
SMILESC#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(C)(F)F)OC(N)=N3)c2)cn1.CC#CCOc1ccc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(C)(F)F)OC(N)=N3)c2)nc1.CC#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(C)(F)F)OC(N)=N3)c2)cn1.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(Br)cn3)cnc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)cc(F)c2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3nn(C(F)F)cc3Cl)cnc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2nc(CC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)O1
InChIInChI=1S/C24H22F5N3O3.C23H21F5N4O3.C22H19F5N4O3.C21H18F4N4O2.C19H18BrF3N4O2.C18H16ClF6N5O2.C18H17ClF5N5O2/c1-3-4-7-34-15-5-6-18(31-12-15)19(33)10-14-8-16(21(27)17(26)9-14)24(13-25)11-20(23(2,28)29)35-22(30)32-24;1-3-4-5-34-19-11-30-16(10-31-19)17(33)8-13-6-14(20(26)15(25)7-13)23(12-24)9-18(22(2,27)28)35-21(29)32-23;1-3-4-33-18-10-29-15(9-30-18)16(32)7-12-5-13(19(25)14(24)6-12)22(11-23)8-17(21(2,26)27)34-20(28)31-22;1-20(8-17(21(2,24)25)31-19(27)29-20)13-5-12(6-14(22)18(13)23)7-16(30)15-4-3-11(9-26)10-28-15;1-18(7-15(19(2,22)23)29-17(24)27-18)12-5-10(8-26-16(12)21)6-14(28)13-4-3-11(20)9-25-13;1-17(24,25)12-5-18(7-20,28-16(26)32-12)14-10(21)3-2-8(27-14)4-11(31)13-9(19)6-30(29-13)15(22)23;1-17(5-12(18(2,23)24)31-16(25)27-17)9-3-8(6-26-14(9)20)4-11(30)13-10(19)7-29(28-13)15(21)22/h5-6,8-9,12,20H,7,10-11,13H2,1-2H3,(H2,30,32);6-7,10-11,18H,5,8-9,12H2,1-2H3,(H2,29,32);1,5-6,9-10,17H,4,7-8,11H2,2H3,(H2,28,31);3-6,10,17H,7-8H2,1-2H3,(H2,27,29);3-5,8-9,15H,6-7H2,1-2H3,(H2,24,27);2-3,6,12,15H,4-5,7H2,1H3,(H2,26,28);3,6-7,12,15H,4-5H2,1-2H3,(H2,25,27)/t20-,24+;18-,23+;17-,22+;17-,20-;15-,18-;12-,18+;12-,17-/m0000000/s1
InChIKeyAWHOJERNGKPVRQ-NKPBYJFYSA-N
XLogP25.82
TPSA668.78 Ų
H-Bond Donors7
H-Bond Acceptors46
Rotatable Bonds47
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003329.57
LogP ≤ 525.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone?
The IUPAC name of 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone (CID 157250690) is 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone is C#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(C)(F)F)OC(N)=N3)c2)cn1.CC#CCOc1ccc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(C)(F)F)OC(N)=N3)c2)nc1.CC#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(C)(F)F)OC(N)=N3)c2)cn1.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(Br)cn3)cnc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)cc(F)c2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3nn(C(F)F)cc3Cl)cnc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2nc(CC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)O1.
What is the InChIKey of 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone?
The InChIKey is AWHOJERNGKPVRQ-NKPBYJFYSA-N. The full InChI is InChI=1S/C24H22F5N3O3.C23H21F5N4O3.C22H19F5N4O3.C21H18F4N4O2.C19H18BrF3N4O2.C18H16ClF6N5O2.C18H17ClF5N5O2/c1-3-4-7-34-15-5-6-18(31-12-15)19(33)10-14-8-16(21(27)17(26)9-14)24(13-25)11-20(23(2,28)29)35-22(30)32-24;1-3-4-5-34-19-11-30-16(10-31-19)17(33)8-13-6-14(20(26)15(25)7-13)23(12-24)9-18(22(2,27)28)35-21(29)32-23;1-3-4-33-18-10-29-15(9-30-18)16(32)7-12-5-13(19(25)14(24)6-12)22(11-23)8-17(21(2,26)27)34-20(28)31-22;1-20(8-17(21(2,24)25)31-19(27)29-20)13-5-12(6-14(22)18(13)23)7-16(30)15-4-3-11(9-26)10-28-15;1-18(7-15(19(2,22)23)29-17(24)27-18)12-5-10(8-26-16(12)21)6-14(28)13-4-3-11(20)9-25-13;1-17(24,25)12-5-18(7-20,28-16(26)32-12)14-10(21)3-2-8(27-14)4-11(31)13-9(19)6-30(29-13)15(22)23;1-17(5-12(18(2,23)24)31-16(25)27-17)9-3-8(6-26-14(9)20)4-11(30)13-10(19)7-29(28-13)15(21)22/h5-6,8-9,12,20H,7,10-11,13H2,1-2H3,(H2,30,32);6-7,10-11,18H,5,8-9,12H2,1-2H3,(H2,29,32);1,5-6,9-10,17H,4,7-8,11H2,2H3,(H2,28,31);3-6,10,17H,7-8H2,1-2H3,(H2,27,29);3-5,8-9,15H,6-7H2,1-2H3,(H2,24,27);2-3,6,12,15H,4-5,7H2,1H3,(H2,26,28);3,6-7,12,15H,4-5H2,1-2H3,(H2,25,27)/t20-,24+;18-,23+;17-,22+;17-,20-;15-,18-;12-,18+;12-,17-/m0000000/s1.
What are the key properties of 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone?
2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone has a molecular weight of 3329.57 g/mol, XLogP of 25.82, 47 rotatable bonds, 7 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 157250690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).