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

C24H13BrClF5N4O3 — CID 170750171

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

N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750171) has the molecular formula C24H13BrClF5N4O3 and a molecular weight of 615.74 g/mol. Its IUPAC name is N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170750171
• Molecular Formula: C24H13BrClF5N4O3
• Molecular Weight: 615.74 g/mol
• Exact Mass: 613.98
• IUPAC Name: N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-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)cc2c1Br)C(O)(c1cc(F)ccc1Cl)NC3=O
• InChI: InChI=1S/C24H13BrClF5N4O3/c1-35-20(25)13-8-16(32-21(36)9-4-10(24(29,30)31)6-12(28)5-9)18-17(19(13)34-35)22(37)33-23(18,38)14-7-11(27)2-3-15(14)26/h2-8,38H,1H3,(H,32,36)(H,33,37)
• InChIKey: WPLKOTNMFGHJEF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750171) is N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-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)cc2c1Br)C(O)(c1cc(F)ccc1Cl)NC3=O.

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

The InChIKey is WPLKOTNMFGHJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrClF5N4O3/c1-35-20(25)13-8-16(32-21(36)9-4-10(24(29,30)31)6-12(28)5-9)18-17(19(13)34-35)22(37)33-23(18,38)14-7-11(27)2-3-15(14)26/h2-8,38H,1H3,(H,32,36)(H,33,37).

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

N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 615.74 g/mol, XLogP of 5.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).