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

C34H26Cl2F7N5O3S — CID 157065392

About (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 157065392) has the molecular formula C34H26Cl2F7N5O3S and a molecular weight of 788.57 g/mol. Its IUPAC name is (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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: 157065392
• Molecular Formula: C34H26Cl2F7N5O3S
• Molecular Weight: 788.57 g/mol
• Exact Mass: 787.10
• IUPAC Name: (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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(Cl)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/C34H26Cl2F7N5O3S/c1-47-30-21(3-5-24(35)28(30)25(45-47)14-52(2,50)51)20-4-6-26(36)44-29(20)16(7-15-8-17(37)11-18(38)9-15)10-19(49)13-48-32-27(31(46-48)34(41,42)43)22-12-23(22)33(32,39)40/h3-6,8-9,11,16,22-23H,7,10,12-14H2,1-2H3/t16-,22+,23-/m1/s1
• InChIKey: JGFRITXVGORWLE-UZFJHSOTSA-N
• XLogP: 8.17
• TPSA: 99.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.57
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 157065392) is (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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(Cl)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-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 JGFRITXVGORWLE-UZFJHSOTSA-N. The full InChI is InChI=1S/C34H26Cl2F7N5O3S/c1-47-30-21(3-5-24(35)28(30)25(45-47)14-52(2,50)51)20-4-6-26(36)44-29(20)16(7-15-8-17(37)11-18(38)9-15)10-19(49)13-48-32-27(31(46-48)34(41,42)43)22-12-23(22)33(32,39)40/h3-6,8-9,11,16,22-23H,7,10,12-14H2,1-2H3/t16-,22+,23-/m1/s1.

What are the key properties of (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 788.57 g/mol, XLogP of 8.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 157065392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).