N-[6-(2-chloro-4-fluorophenyl)-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C24H14ClF5N4O2 — CID 170750141

About N-[6-(2-chloro-4-fluorophenyl)-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-chloro-4-fluorophenyl)-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750141) has the molecular formula C24H14ClF5N4O2 and a molecular weight of 520.85 g/mol. Its IUPAC name is N-[6-(2-chloro-4-fluorophenyl)-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2-chloro-4-fluorophenyl)-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170750141
• Molecular Formula: C24H14ClF5N4O2
• Molecular Weight: 520.85 g/mol
• Exact Mass: 520.07
• IUPAC Name: N-[6-(2-chloro-4-fluorophenyl)-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1cc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2n1)C(c1ccc(F)cc1Cl)NC3=O
• InChI: InChI=1S/C24H14ClF5N4O2/c1-34-9-15-17(33-34)8-18(31-22(35)10-4-11(24(28,29)30)6-13(27)5-10)20-19(15)23(36)32-21(20)14-3-2-12(26)7-16(14)25/h2-9,21H,1H3,(H,31,35)(H,32,36)
• InChIKey: KMZIYWCFGGEBMH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.85
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[6-(2-chloro-4-fluorophenyl)-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750141) is N-[6-(2-chloro-4-fluorophenyl)-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[6-(2-chloro-4-fluorophenyl)-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1cc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2n1)C(c1ccc(F)cc1Cl)NC3=O.

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

The InChIKey is KMZIYWCFGGEBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF5N4O2/c1-34-9-15-17(33-34)8-18(31-22(35)10-4-11(24(28,29)30)6-13(27)5-10)20-19(15)23(36)32-21(20)14-3-2-12(26)7-16(14)25/h2-9,21H,1H3,(H,31,35)(H,32,36).

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

N-[6-(2-chloro-4-fluorophenyl)-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 520.85 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-chloro-4-fluorophenyl)-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).