N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C36H33ClF6N8O — CID 155478809

About N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 155478809) has the molecular formula C36H33ClF6N8O and a molecular weight of 743.16 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 155478809
• Molecular Formula: C36H33ClF6N8O
• Molecular Weight: 743.16 g/mol
• Exact Mass: 742.24
• IUPAC Name: N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: C[C@@H]1c2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)C)ccc3-c3ccc(Cl)n4c(N)nnc34)c2C(F)(F)[C@@H]1C
• InChI: InChI=1S/C36H33ClF6N8O/c1-17-18(2)36(42,43)31-28(17)30(32(40)41)49-50(31)16-27(52)46-25(14-19-12-20(38)15-21(39)13-19)29-23(7-6-22(45-29)10-11-35(3,4)5)24-8-9-26(37)51-33(24)47-48-34(51)44/h6-9,12-13,15,17-18,25,32H,14,16H2,1-5H3,(H2,44,48)(H,46,52)/t17-,18+,25-/m0/s1
• InChIKey: GBXNYRJVFHCMDJ-ATLLOTDBSA-N
• XLogP: 7.78
• TPSA: 116.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.16
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 155478809) is N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is C[C@@H]1c2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)C)ccc3-c3ccc(Cl)n4c(N)nnc34)c2C(F)(F)[C@@H]1C.

What is the InChIKey of N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The InChIKey is GBXNYRJVFHCMDJ-ATLLOTDBSA-N. The full InChI is InChI=1S/C36H33ClF6N8O/c1-17-18(2)36(42,43)31-28(17)30(32(40)41)49-50(31)16-27(52)46-25(14-19-12-20(38)15-21(39)13-19)29-23(7-6-22(45-29)10-11-35(3,4)5)24-8-9-26(37)51-33(24)47-48-34(51)44/h6-9,12-13,15,17-18,25,32H,14,16H2,1-5H3,(H2,44,48)(H,46,52)/t17-,18+,25-/m0/s1.

What are the key properties of N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 743.16 g/mol, XLogP of 7.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 155478809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).