N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H16ClF5N4O5S — CID 176890522

About N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176890522) has the molecular formula C25H16ClF5N4O5S and a molecular weight of 614.94 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176890522
• Molecular Formula: C25H16ClF5N4O5S
• Molecular Weight: 614.94 g/mol
• Exact Mass: 614.05
• IUPAC Name: N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1nc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2c1S(C)(=O)=O)C(O)(c1cc(F)ccc1Cl)NC3=O
• InChI: InChI=1S/C25H16ClF5N4O5S/c1-35-23(41(2,39)40)14-9-17(32-21(36)10-5-11(25(29,30)31)7-13(28)6-10)19-18(20(14)34-35)22(37)33-24(19,38)15-8-12(27)3-4-16(15)26/h3-9,38H,1-2H3,(H,32,36)(H,33,37)
• InChIKey: OOOZANSYXDRGHK-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 130.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.94
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176890522) is N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1nc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2c1S(C)(=O)=O)C(O)(c1cc(F)ccc1Cl)NC3=O.

What is the InChIKey of N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is OOOZANSYXDRGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF5N4O5S/c1-35-23(41(2,39)40)14-9-17(32-21(36)10-5-11(25(29,30)31)7-13(28)6-10)19-18(20(14)34-35)22(37)33-24(19,38)15-8-12(27)3-4-16(15)26/h3-9,38H,1-2H3,(H,32,36)(H,33,37).

What are the key properties of N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 614.94 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176890522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).