(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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

C41H36ClF7N6O4S — CID 149184154

About (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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 149184154) has the molecular formula C41H36ClF7N6O4S and a molecular weight of 877.28 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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: 149184154
• Molecular Formula: C41H36ClF7N6O4S
• Molecular Weight: 877.28 g/mol
• Exact Mass: 876.21
• IUPAC Name: (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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: Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CCCNC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C41H36ClF7N6O4S/c1-54-36-28(6-7-31(42)34(36)32(52-54)19-60(2,58)59)27-5-4-25(8-10-39(57)9-3-11-50-20-39)51-35(27)22(12-21-13-23(43)16-24(44)14-21)15-26(56)18-55-38-33(37(53-55)41(47,48)49)29-17-30(29)40(38,45)46/h4-7,13-14,16,22,29-30,50,57H,3,9,11-12,15,17-20H2,1-2H3/t22-,29+,30-,39?/m1/s1
• InChIKey: XBNYJQOTEYTAEH-LYNCEFQGSA-N
• XLogP: 6.99
• TPSA: 132.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.28
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
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)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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 149184154) is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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 Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CCCNC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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 XBNYJQOTEYTAEH-LYNCEFQGSA-N. The full InChI is InChI=1S/C41H36ClF7N6O4S/c1-54-36-28(6-7-31(42)34(36)32(52-54)19-60(2,58)59)27-5-4-25(8-10-39(57)9-3-11-50-20-39)51-35(27)22(12-21-13-23(43)16-24(44)14-21)15-26(56)18-55-38-33(37(53-55)41(47,48)49)29-17-30(29)40(38,45)46/h4-7,13-14,16,22,29-30,50,57H,3,9,11-12,15,17-20H2,1-2H3/t22-,29+,30-,39?/m1/s1.

What are the key properties of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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 877.28 g/mol, XLogP of 6.99, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(3-hydroxypiperidin-3-yl)ethynyl]-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 149184154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).