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

C25H14ClF5N4O3 — CID 170750006

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

N-[6-(2-chloro-5-fluorophenyl)-3-formyl-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750006) has the molecular formula C25H14ClF5N4O3 and a molecular weight of 548.86 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorophenyl)-3-formyl-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2-chloro-5-fluorophenyl)-3-formyl-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170750006
• Molecular Formula: C25H14ClF5N4O3
• Molecular Weight: 548.86 g/mol
• Exact Mass: 548.07
• IUPAC Name: N-[6-(2-chloro-5-fluorophenyl)-3-formyl-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1nc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2c1C=O)C(c1cc(F)ccc1Cl)NC3=O
• InChI: InChI=1S/C25H14ClF5N4O3/c1-35-18(9-36)15-8-17(32-23(37)10-4-11(25(29,30)31)6-13(28)5-10)19-20(22(15)34-35)24(38)33-21(19)14-7-12(27)2-3-16(14)26/h2-9,21H,1H3,(H,32,37)(H,33,38)
• InChIKey: HMVZRVZFTVJKPL-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.86
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-3-formyl-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750006) is N-[6-(2-chloro-5-fluorophenyl)-3-formyl-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[6-(2-chloro-5-fluorophenyl)-3-formyl-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1nc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2c1C=O)C(c1cc(F)ccc1Cl)NC3=O.

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

The InChIKey is HMVZRVZFTVJKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF5N4O3/c1-35-18(9-36)15-8-17(32-23(37)10-4-11(25(29,30)31)6-13(28)5-10)19-20(22(15)34-35)24(38)33-21(19)14-7-12(27)2-3-16(14)26/h2-9,21H,1H3,(H,32,37)(H,33,38).

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

N-[6-(2-chloro-5-fluorophenyl)-3-formyl-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 548.86 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-chloro-5-fluorophenyl)-3-formyl-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).