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

C37H33ClF7N7O2S — CID 144694164

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

N-[1-[3-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 144694164) has the molecular formula C37H33ClF7N7O2S and a molecular weight of 808.22 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 144694164
• Molecular Formula: C37H33ClF7N7O2S
• Molecular Weight: 808.22 g/mol
• Exact Mass: 807.20
• IUPAC Name: N-[1-[3-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: CSNc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C[C@@H]4C)ccc(Cl)c12
• InChI: InChI=1S/C37H33ClF7N7O2S/c1-18-16-36(41,42)33-28(18)32(37(43,44)45)48-52(33)17-27(53)47-26(14-19-12-20(39)15-21(40)13-19)30-23(7-6-22(46-30)10-11-35(2,3)54)24-8-9-25(38)29-31(24)51(4)49-34(29)50-55-5/h6-9,12-13,15,18,26,54H,14,16-17H2,1-5H3,(H,47,53)(H,49,50)/t18-,26?/m0/s1
• InChIKey: NJICDUFCMHLQCH-MDYZWHIJSA-N
• XLogP: 8.29
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.22
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[1-[3-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 144694164) is N-[1-[3-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-[1-[3-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is CSNc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C[C@@H]4C)ccc(Cl)c12.

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

The InChIKey is NJICDUFCMHLQCH-MDYZWHIJSA-N. The full InChI is InChI=1S/C37H33ClF7N7O2S/c1-18-16-36(41,42)33-28(18)32(37(43,44)45)48-52(33)17-27(53)47-26(14-19-12-20(39)15-21(40)13-19)30-23(7-6-22(46-30)10-11-35(2,3)54)24-8-9-25(38)29-31(24)51(4)49-34(29)50-55-5/h6-9,12-13,15,18,26,54H,14,16-17H2,1-5H3,(H,47,53)(H,49,50)/t18-,26?/m0/s1.

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

N-[1-[3-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 808.22 g/mol, XLogP of 8.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 144694164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).