N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C36H32ClF6N7O2 — CID 144694163

About N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 144694163) has the molecular formula C36H32ClF6N7O2 and a molecular weight of 744.14 g/mol. Its IUPAC name is N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 144694163
• Molecular Formula: C36H32ClF6N7O2
• Molecular Weight: 744.14 g/mol
• Exact Mass: 743.22
• IUPAC Name: N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: C[C@H]1CC(F)(F)c2c1c(C(F)F)nn2CC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)c2c(N)nn(C)c12
• InChI: InChI=1S/C36H32ClF6N7O2/c1-17-15-36(42,43)32-27(17)30(33(40)41)47-50(32)16-26(51)46-25(13-18-11-19(38)14-20(39)12-18)29-22(6-5-21(45-29)9-10-35(2,3)52)23-7-8-24(37)28-31(23)49(4)48-34(28)44/h5-8,11-12,14,17,25,33,52H,13,15-16H2,1-4H3,(H2,44,48)(H,46,51)/t17-,25?/m0/s1
• InChIKey: JXNLECNQJVVXMO-LFUZPPSTSA-N
• XLogP: 7.10
• 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	7.10
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-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 144694163) is N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is C[C@H]1CC(F)(F)c2c1c(C(F)F)nn2CC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)c2c(N)nn(C)c12.

What is the InChIKey of N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The InChIKey is JXNLECNQJVVXMO-LFUZPPSTSA-N. The full InChI is InChI=1S/C36H32ClF6N7O2/c1-17-15-36(42,43)32-27(17)30(33(40)41)47-50(32)16-26(51)46-25(13-18-11-19(38)14-20(39)12-18)29-22(6-5-21(45-29)9-10-35(2,3)52)23-7-8-24(37)28-31(23)49(4)48-34(28)44/h5-8,11-12,14,17,25,33,52H,13,15-16H2,1-4H3,(H2,44,48)(H,46,51)/t17-,25?/m0/s1.

What are the key properties of N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 744.14 g/mol, XLogP of 7.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 144694163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).