(4S)-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfinylamino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide

C39H34F7N9O3S — CID 144693757

About (4S)-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfinylamino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide

(4S)-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfinylamino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide (PubChem CID 144693757) has the molecular formula C39H34F7N9O3S and a molecular weight of 841.81 g/mol. Its IUPAC name is (4S)-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfinylamino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfinylamino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide
• PubChem CID: 144693757
• Molecular Formula: C39H34F7N9O3S
• Molecular Weight: 841.81 g/mol
• Exact Mass: 841.24
• IUPAC Name: (4S)-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfinylamino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide
• SMILES: C[C@H]1CC(F)(F)c2c1c(C(F)(F)F)nn2C(=O)NC(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1cccc2c(NS(=O)c3cnn(C)c3)nn(C)c12
• InChI: InChI=1S/C39H34F7N9O3S/c1-20-17-38(42,43)34-30(20)33(39(44,45)46)50-55(34)36(56)49-29(15-21-13-22(40)16-23(41)14-21)31-26(10-9-24(48-31)11-12-37(2,3)57)27-7-6-8-28-32(27)54(5)51-35(28)52-59(58)25-18-47-53(4)19-25/h6-10,13-14,16,18-20,29,57H,15,17H2,1-5H3,(H,49,56)(H,51,52)/t20-,29?,59?/m0/s1
• InChIKey: ANTUNDRQWUGCEI-ZJPORVDOSA-N
• XLogP: 7.26
• TPSA: 144.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.81
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfinylamino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide (CID 144693757) is (4S)-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfinylamino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide.

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

The canonical SMILES for (4S)-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfinylamino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide is C[C@H]1CC(F)(F)c2c1c(C(F)(F)F)nn2C(=O)NC(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1cccc2c(NS(=O)c3cnn(C)c3)nn(C)c12.

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

The InChIKey is ANTUNDRQWUGCEI-ZJPORVDOSA-N. The full InChI is InChI=1S/C39H34F7N9O3S/c1-20-17-38(42,43)34-30(20)33(39(44,45)46)50-55(34)36(56)49-29(15-21-13-22(40)16-23(41)14-21)31-26(10-9-24(48-31)11-12-37(2,3)57)27-7-6-8-28-32(27)54(5)51-35(28)52-59(58)25-18-47-53(4)19-25/h6-10,13-14,16,18-20,29,57H,15,17H2,1-5H3,(H,49,56)(H,51,52)/t20-,29?,59?/m0/s1.

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

(4S)-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfinylamino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide has a molecular weight of 841.81 g/mol, XLogP of 7.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfinylamino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide is sourced from PubChem (CID 144693757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).