N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C36H32ClF6N7O2 — CID 152846040

About N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 152846040) has the molecular formula C36H32ClF6N7O2 and a molecular weight of 744.14 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 152846040
• Molecular Formula: C36H32ClF6N7O2
• Molecular Weight: 744.14 g/mol
• Exact Mass: 743.22
• IUPAC Name: N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: C[C@@H]1Cc2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)O)ccc3-c3ccc(Cl)c4c(N)nn(C)c34)c2C1(F)F
• InChI: InChI=1S/C36H32ClF6N7O2/c1-17-11-24-30(33(40)41)47-50(32(24)36(17,42)43)16-27(51)46-26(14-18-12-19(38)15-20(39)13-18)29-22(6-5-21(45-29)9-10-35(2,3)52)23-7-8-25(37)28-31(23)49(4)48-34(28)44/h5-8,12-13,15,17,26,33,52H,11,14,16H2,1-4H3,(H2,44,48)(H,46,51)/t17-,26+/m1/s1
• InChIKey: TUBGNDMPRYVJNH-QUGAMOGWSA-N
• XLogP: 6.79
• TPSA: 123.88 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	744.14
LogP ≤ 5	6.79
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 N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 152846040) is N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is C[C@@H]1Cc2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)O)ccc3-c3ccc(Cl)c4c(N)nn(C)c34)c2C1(F)F.

What is the InChIKey of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The InChIKey is TUBGNDMPRYVJNH-QUGAMOGWSA-N. The full InChI is InChI=1S/C36H32ClF6N7O2/c1-17-11-24-30(33(40)41)47-50(32(24)36(17,42)43)16-27(51)46-26(14-18-12-19(38)15-20(39)13-18)29-22(6-5-21(45-29)9-10-35(2,3)52)23-7-8-25(37)28-31(23)49(4)48-34(28)44/h5-8,12-13,15,17,26,33,52H,11,14,16H2,1-4H3,(H2,44,48)(H,46,51)/t17-,26+/m1/s1.

What are the key properties of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 744.14 g/mol, XLogP of 6.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 152846040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).