2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone

C106H94Cl2F12N18O6S — CID 160955105

About 2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone

2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone (PubChem CID 160955105) has the molecular formula C106H94Cl2F12N18O6S and a molecular weight of 2046.99 g/mol. Its IUPAC name is 2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
• PubChem CID: 160955105
• Molecular Formula: C106H94Cl2F12N18O6S
• Molecular Weight: 2046.99 g/mol
• Exact Mass: 2044.65
• IUPAC Name: 2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
• SMILES: C#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@@]3(CF)N=C(N)C[C@H]4C[C@H]43)c2)cn1.CC[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3ccc(Cl)cn3)cc(F)c1F)N=C(N)S2.C[C@]1(c2cc(CC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)C[C@H]2C[C@H]21.Cc1cc(C#N)cnc1C(=O)Cc1cc(F)c(F)c([C@@]2(CF)N=C(N)C[C@H]3C[C@H]32)c1.N#Cc1ccc(C(=O)Cc2ccc(F)c([C@@]3(CF)N=C(N)C[C@H]4C[C@H]43)c2)nc1
• InChI: InChI=1S/C22H19F3N4O2.C22H19F3N4O.C21H20ClF2N3OS.C21H18F2N4O.C20H18ClF2N3O/c1-2-3-31-20-10-27-17(9-28-20)18(30)6-12-4-15(21(25)16(24)5-12)22(11-23)14-7-13(14)8-19(26)29-22;1-11-2-13(8-26)9-28-21(11)18(30)5-12-3-16(20(25)17(24)4-12)22(10-23)15-6-14(15)7-19(27)29-22;1-3-21-9-17(21)20(2,27-19(25)29-21)13-6-11(7-14(23)18(13)24)8-16(28)15-5-4-12(22)10-26-15;22-11-21(15-7-14(15)8-20(25)27-21)16-5-12(1-3-17(16)23)6-19(28)18-4-2-13(9-24)10-26-18;1-20(13-7-11(13)8-18(24)26-20)14-4-10(5-15(22)19(14)23)6-17(27)16-3-2-12(21)9-25-16/h1,4-5,9-10,13-14H,3,6-8,11H2,(H2,26,29);2-4,9,14-15H,5-7,10H2,1H3,(H2,27,29);4-7,10,17H,3,8-9H2,1-2H3,(H2,25,27);1-5,10,14-15H,6-8,11H2,(H2,25,27);2-5,9,11,13H,6-8H2,1H3,(H2,24,26)/t13-,14-,22+;14-,15-,22+;17-,20+,21-;14-,15-,21+;11-,13-,20+/m11011/s1
• InChIKey: SWGYRCRKUXXXQJ-ZVHRNYTQSA-N
• XLogP: 18.30
• TPSA: 411.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.99
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone?

The IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone (CID 160955105) is 2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone.

What is the SMILES notation for 2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone?

The canonical SMILES for 2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone is C#CCOc1cnc(C(=O)Cc2cc(F)c(F)c([C@@]3(CF)N=C(N)C[C@H]4C[C@H]43)c2)cn1.CC[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3ccc(Cl)cn3)cc(F)c1F)N=C(N)S2.C[C@]1(c2cc(CC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)C[C@H]2C[C@H]21.Cc1cc(C#N)cnc1C(=O)Cc1cc(F)c(F)c([C@@]2(CF)N=C(N)C[C@H]3C[C@H]32)c1.N#Cc1ccc(C(=O)Cc2ccc(F)c([C@@]3(CF)N=C(N)C[C@H]4C[C@H]43)c2)nc1.

What is the InChIKey of 2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone?

The InChIKey is SWGYRCRKUXXXQJ-ZVHRNYTQSA-N. The full InChI is InChI=1S/C22H19F3N4O2.C22H19F3N4O.C21H20ClF2N3OS.C21H18F2N4O.C20H18ClF2N3O/c1-2-3-31-20-10-27-17(9-28-20)18(30)6-12-4-15(21(25)16(24)5-12)22(11-23)14-7-13(14)8-19(26)29-22;1-11-2-13(8-26)9-28-21(11)18(30)5-12-3-16(20(25)17(24)4-12)22(10-23)15-6-14(15)7-19(27)29-22;1-3-21-9-17(21)20(2,27-19(25)29-21)13-6-11(7-14(23)18(13)24)8-16(28)15-5-4-12(22)10-26-15;22-11-21(15-7-14(15)8-20(25)27-21)16-5-12(1-3-17(16)23)6-19(28)18-4-2-13(9-24)10-26-18;1-20(13-7-11(13)8-18(24)26-20)14-4-10(5-15(22)19(14)23)6-17(27)16-3-2-12(21)9-25-16/h1,4-5,9-10,13-14H,3,6-8,11H2,(H2,26,29);2-4,9,14-15H,5-7,10H2,1H3,(H2,27,29);4-7,10,17H,3,8-9H2,1-2H3,(H2,25,27);1-5,10,14-15H,6-8,11H2,(H2,25,27);2-5,9,11,13H,6-8H2,1H3,(H2,24,26)/t13-,14-,22+;14-,15-,22+;17-,20+,21-;14-,15-,21+;11-,13-,20+/m11011/s1.

What are the key properties of 2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone?

2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone has a molecular weight of 2046.99 g/mol, XLogP of 18.30, 26 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S,5S,6S)-3-amino-1-ethyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone;6-[2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,2S,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone is sourced from PubChem (CID 160955105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).