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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]acetamide

C36H31F6N7O3 — CID 134443825

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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 134443825) has the molecular formula C36H31F6N7O3 and a molecular weight of 723.68 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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 134443825
• Molecular Formula: C36H31F6N7O3
• Molecular Weight: 723.68 g/mol
• Exact Mass: 723.24
• 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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]acetamide
• SMILES: Cc1c(-c2ccc(C#CC(C)(C)O)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2CC[C@H]32)ccc2n[nH]c(=O)n12
• InChI: InChI=1S/C36H31F6N7O3/c1-17-22(7-9-27-45-46-34(51)49(17)27)23-5-4-21(10-11-35(2,3)52)43-30(23)26(14-18-12-19(37)15-20(38)13-18)44-28(50)16-48-32-29(31(47-48)33(39)40)24-6-8-25(24)36(32,41)42/h4-5,7,9,12-13,15,24-26,33,52H,6,8,14,16H2,1-3H3,(H,44,50)(H,46,51)/t24-,25+,26-/m0/s1
• InChIKey: LGSWHIXYHIXIOH-NXCFDTQHSA-N
• XLogP: 5.63
• TPSA: 130.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.68
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]acetamide (CID 134443825) 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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]acetamide is Cc1c(-c2ccc(C#CC(C)(C)O)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2CC[C@H]32)ccc2n[nH]c(=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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]acetamide?

The InChIKey is LGSWHIXYHIXIOH-NXCFDTQHSA-N. The full InChI is InChI=1S/C36H31F6N7O3/c1-17-22(7-9-27-45-46-34(51)49(17)27)23-5-4-21(10-11-35(2,3)52)43-30(23)26(14-18-12-19(37)15-20(38)13-18)44-28(50)16-48-32-29(31(47-48)33(39)40)24-6-8-25(24)36(32,41)42/h4-5,7,9,12-13,15,24-26,33,52H,6,8,14,16H2,1-3H3,(H,44,50)(H,46,51)/t24-,25+,26-/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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 723.68 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-hydroxy-3-methylbut-1-ynyl)-3-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 134443825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).