(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one

C40H40F6N6O4S — CID 161340142

About (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one

(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one (PubChem CID 161340142) has the molecular formula C40H40F6N6O4S and a molecular weight of 814.85 g/mol. Its IUPAC name is (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one
• PubChem CID: 161340142
• Molecular Formula: C40H40F6N6O4S
• Molecular Weight: 814.85 g/mol
• Exact Mass: 814.27
• IUPAC Name: (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one
• SMILES: COC1=CC=C(c2ccc(C#CC(C)(C)C)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)C2N(C)N=C(CS(C)(=O)=O)N12
• InChI: InChI=1S/C40H40F6N6O4S/c1-39(2,3)12-11-25-7-8-27(28-9-10-32(56-5)52-31(20-57(6,54)55)48-50(4)38(28)52)34(47-25)22(13-21-14-23(41)17-24(42)15-21)16-26(53)19-51-36-33(35(49-51)37(43)44)29-18-30(29)40(36,45)46/h7-10,14-15,17,22,29-30,37-38H,13,16,18-20H2,1-6H3/t22-,29+,30-,38?/m1/s1
• InChIKey: ZRCOBARTXKCFGF-QVCHBQLHSA-N
• XLogP: 6.90
• TPSA: 109.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.85
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one?

The IUPAC name of (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one (CID 161340142) is (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one.

What is the SMILES notation for (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one?

The canonical SMILES for (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one is COC1=CC=C(c2ccc(C#CC(C)(C)C)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)C2N(C)N=C(CS(C)(=O)=O)N12.

What is the InChIKey of (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one?

The InChIKey is ZRCOBARTXKCFGF-QVCHBQLHSA-N. The full InChI is InChI=1S/C40H40F6N6O4S/c1-39(2,3)12-11-25-7-8-27(28-9-10-32(56-5)52-31(20-57(6,54)55)48-50(4)38(28)52)34(47-25)22(13-21-14-23(41)17-24(42)15-21)16-26(53)19-51-36-33(35(49-51)37(43)44)29-18-30(29)40(36,45)46/h7-10,14-15,17,22,29-30,37-38H,13,16,18-20H2,1-6H3/t22-,29+,30-,38?/m1/s1.

What are the key properties of (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one?

(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 814.85 g/mol, XLogP of 6.90, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 161340142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).