(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

C42H36ClF7N8O3S — CID 159509298

About (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (PubChem CID 159509298) has the molecular formula C42H36ClF7N8O3S and a molecular weight of 901.31 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
• PubChem CID: 159509298
• Molecular Formula: C42H36ClF7N8O3S
• Molecular Weight: 901.31 g/mol
• Exact Mass: 900.22
• IUPAC Name: (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
• SMILES: C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC(C)(O)Cn4cncn4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)ccc(Cl)c12
• InChI: InChI=1S/C42H36ClF7N8O3S/c1-40(60,19-57-21-51-20-52-57)10-9-26-5-6-28(29-7-8-32(43)35-33(18-62(3,4)61)54-56(2)37(29)35)36(53-26)23(11-22-12-24(44)15-25(45)13-22)14-27(59)17-58-39-34(38(55-58)42(48,49)50)30-16-31(30)41(39,46)47/h5-8,12-13,15,20-21,23,30-31,60H,3,11,14,16-19H2,1-2,4H3/t23-,30+,31-,40?,62?/m1/s1
• InChIKey: SVVCTRAQDLGDGT-HHJOWRHQSA-N
• XLogP: 7.22
• TPSA: 133.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.31
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (CID 159509298) is (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC(C)(O)Cn4cncn4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)ccc(Cl)c12.

What is the InChIKey of (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The InChIKey is SVVCTRAQDLGDGT-HHJOWRHQSA-N. The full InChI is InChI=1S/C42H36ClF7N8O3S/c1-40(60,19-57-21-51-20-52-57)10-9-26-5-6-28(29-7-8-32(43)35-33(18-62(3,4)61)54-56(2)37(29)35)36(53-26)23(11-22-12-24(44)15-25(45)13-22)14-27(59)17-58-39-34(38(55-58)42(48,49)50)30-16-31(30)41(39,46)47/h5-8,12-13,15,20-21,23,30-31,60H,3,11,14,16-19H2,1-2,4H3/t23-,30+,31-,40?,62?/m1/s1.

What are the key properties of (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one has a molecular weight of 901.31 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is sourced from PubChem (CID 159509298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).