(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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

C41H36ClF7N6O3S — CID 158035271

About (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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-(2-morpholin-2-ylethynyl)-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 158035271) has the molecular formula C41H36ClF7N6O3S and a molecular weight of 861.28 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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-(2-morpholin-2-ylethynyl)-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: 158035271
• Molecular Formula: C41H36ClF7N6O3S
• Molecular Weight: 861.28 g/mol
• Exact Mass: 860.21
• IUPAC Name: (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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#CC4CNCCO4)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/C41H36ClF7N6O3S/c1-54-37-29(8-9-32(42)35(37)33(52-54)20-59(2,3)57)28-7-5-25(4-6-27-18-50-10-11-58-27)51-36(28)22(12-21-13-23(43)16-24(44)14-21)15-26(56)19-55-39-34(38(53-55)41(47,48)49)30-17-31(30)40(39,45)46/h5,7-9,13-14,16,22,27,30-31,50H,2,10-12,15,17-20H2,1,3H3/t22-,27?,30+,31-,59?/m1/s1
• InChIKey: GPKXVZPKLWVDRU-QNZSNSOASA-N
• XLogP: 7.16
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.28
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-morpholin-2-ylethynyl)-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-(2-morpholin-2-ylethynyl)-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 158035271) is (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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-(2-morpholin-2-ylethynyl)-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-(2-morpholin-2-ylethynyl)-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#CC4CNCCO4)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-(2-morpholin-2-ylethynyl)-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 GPKXVZPKLWVDRU-QNZSNSOASA-N. The full InChI is InChI=1S/C41H36ClF7N6O3S/c1-54-37-29(8-9-32(42)35(37)33(52-54)20-59(2,3)57)28-7-5-25(4-6-27-18-50-10-11-58-27)51-36(28)22(12-21-13-23(43)16-24(44)14-21)15-26(56)19-55-39-34(38(53-55)41(47,48)49)30-17-31(30)40(39,45)46/h5,7-9,13-14,16,22,27,30-31,50H,2,10-12,15,17-20H2,1,3H3/t22-,27?,30+,31-,59?/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-(2-morpholin-2-ylethynyl)-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-(2-morpholin-2-ylethynyl)-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 861.28 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-morpholin-2-ylethynyl)-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 158035271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).