(4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one

C44H44F7N7O4S — CID 161100098

About (4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one

(4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one (PubChem CID 161100098) has the molecular formula C44H44F7N7O4S and a molecular weight of 899.93 g/mol. Its IUPAC name is (4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one
• PubChem CID: 161100098
• Molecular Formula: C44H44F7N7O4S
• Molecular Weight: 899.93 g/mol
• Exact Mass: 899.31
• IUPAC Name: (4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one
• SMILES: CN1CCN(S(=O)(=O)Cc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@@H](CC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@]4(C)C[C@H]54)Cc4cc(F)cc(F)c4)cccc23)CC1
• InChI: InChI=1S/C44H44F7N7O4S/c1-41(2,60)12-11-29-9-10-31(32-7-6-8-33-35(53-56(5)38(32)33)24-63(61,62)57-15-13-55(4)14-16-57)37(52-29)26(17-25-18-27(45)21-28(46)19-25)20-30(59)23-58-40-36(39(54-58)44(49,50)51)34-22-42(34,3)43(40,47)48/h6-10,18-19,21,26,34,60H,13-17,20,22-24H2,1-5H3/t26-,34-,42-/m1/s1
• InChIKey: ZFIPHEBRKATHRE-FLLBXYQNSA-N
• XLogP: 6.91
• TPSA: 126.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.93
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
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 (4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?

The IUPAC name of (4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one (CID 161100098) is (4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one.

What is the SMILES notation for (4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?

The canonical SMILES for (4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one is CN1CCN(S(=O)(=O)Cc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@@H](CC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@]4(C)C[C@H]54)Cc4cc(F)cc(F)c4)cccc23)CC1.

What is the InChIKey of (4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?

The InChIKey is ZFIPHEBRKATHRE-FLLBXYQNSA-N. The full InChI is InChI=1S/C44H44F7N7O4S/c1-41(2,60)12-11-29-9-10-31(32-7-6-8-33-35(53-56(5)38(32)33)24-63(61,62)57-15-13-55(4)14-16-57)37(52-29)26(17-25-18-27(45)21-28(46)19-25)20-30(59)23-58-40-36(39(54-58)44(49,50)51)34-22-42(34,3)43(40,47)48/h6-10,18-19,21,26,34,60H,13-17,20,22-24H2,1-5H3/t26-,34-,42-/m1/s1.

What are the key properties of (4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?

(4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 899.93 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2R,4R)-5,5-difluoro-4-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 161100098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).