N-[(1S)-1-[3-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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

C37H35ClF6N8O4S — CID 134443828

About N-[(1S)-1-[3-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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 134443828) has the molecular formula C37H35ClF6N8O4S and a molecular weight of 837.25 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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: 134443828
• Molecular Formula: C37H35ClF6N8O4S
• Molecular Weight: 837.25 g/mol
• Exact Mass: 836.21
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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)O)ccc3-c3ccc(Cl)c4c(NS(N)(=O)=O)nn(C)c34)c2C(F)(F)[C@@H]1C
• InChI: InChI=1S/C37H35ClF6N8O4S/c1-17-18(2)37(43,44)33-28(17)31(34(41)42)48-52(33)16-27(53)47-26(14-19-12-20(39)15-21(40)13-19)30-23(7-6-22(46-30)10-11-36(3,4)54)24-8-9-25(38)29-32(24)51(5)49-35(29)50-57(45,55)56/h6-9,12-13,15,17-18,26,34,54H,14,16H2,1-5H3,(H,47,53)(H,49,50)(H2,45,55,56)/t17-,18+,26-/m0/s1
• InChIKey: VKDYOCNMZURUQD-DFXHWTJYSA-N
• XLogP: 6.38
• TPSA: 170.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.25
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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 134443828) is N-[(1S)-1-[3-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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)O)ccc3-c3ccc(Cl)c4c(NS(N)(=O)=O)nn(C)c34)c2C(F)(F)[C@@H]1C.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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 VKDYOCNMZURUQD-DFXHWTJYSA-N. The full InChI is InChI=1S/C37H35ClF6N8O4S/c1-17-18(2)37(43,44)33-28(17)31(34(41)42)48-52(33)16-27(53)47-26(14-19-12-20(39)15-21(40)13-19)30-23(7-6-22(46-30)10-11-36(3,4)54)24-8-9-25(38)29-32(24)51(5)49-35(29)50-57(45,55)56/h6-9,12-13,15,17-18,26,34,54H,14,16H2,1-5H3,(H,47,53)(H,49,50)(H2,45,55,56)/t17-,18+,26-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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 837.25 g/mol, XLogP of 6.38, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-1-methyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-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 134443828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).