2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide

C38H36F6N8O3S — CID 135267475

About 2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide

2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide (PubChem CID 135267475) has the molecular formula C38H36F6N8O3S and a molecular weight of 798.81 g/mol. Its IUPAC name is 2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide
• PubChem CID: 135267475
• Molecular Formula: C38H36F6N8O3S
• Molecular Weight: 798.81 g/mol
• Exact Mass: 798.25
• IUPAC Name: 2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide
• SMILES: Cc1ccc(-c2ccc(C#CC(C)(C)C)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2CC[C@H]32)c2nnc(NS(C)(=O)=O)n12
• InChI: InChI=1S/C38H36F6N8O3S/c1-19-6-8-25(35-47-48-36(52(19)35)50-56(5,54)55)24-9-7-23(12-13-37(2,3)4)45-31(24)28(16-20-14-21(39)17-22(40)15-20)46-29(53)18-51-33-30(32(49-51)34(41)42)26-10-11-27(26)38(33,43)44/h6-9,14-15,17,26-28,34H,10-11,16,18H2,1-5H3,(H,46,53)(H,48,50)/t26-,27+,28-/m0/s1
• InChIKey: JGQSSXUDHAKBSZ-IARZGTGTSA-N
• XLogP: 6.98
• TPSA: 136.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.81
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide (CID 135267475) is 2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide is Cc1ccc(-c2ccc(C#CC(C)(C)C)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2CC[C@H]32)c2nnc(NS(C)(=O)=O)n12.

What is the InChIKey of 2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide?

The InChIKey is JGQSSXUDHAKBSZ-IARZGTGTSA-N. The full InChI is InChI=1S/C38H36F6N8O3S/c1-19-6-8-25(35-47-48-36(52(19)35)50-56(5,54)55)24-9-7-23(12-13-37(2,3)4)45-31(24)28(16-20-14-21(39)17-22(40)15-20)46-29(53)18-51-33-30(32(49-51)34(41)42)26-10-11-27(26)38(33,43)44/h6-9,14-15,17,26-28,34H,10-11,16,18H2,1-5H3,(H,46,53)(H,48,50)/t26-,27+,28-/m0/s1.

What are the key properties of 2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide?

2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 798.81 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3,3-dimethylbut-1-ynyl)-3-[3-(methanesulfonamido)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 135267475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).