2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one

C26H14ClF8N7O — CID 177201867

About 2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one

2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one (PubChem CID 177201867) has the molecular formula C26H14ClF8N7O and a molecular weight of 627.88 g/mol. Its IUPAC name is 2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one.

Molecular Properties

• Compound Name: 2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one
• PubChem CID: 177201867
• Molecular Formula: C26H14ClF8N7O
• Molecular Weight: 627.88 g/mol
• Exact Mass: 627.08
• IUPAC Name: 2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one
• SMILES: Nc1nc2c3c(c(Nc4cnnc5c(C(F)(F)F)cc(F)cc45)cc2n1CC(F)(F)F)C(c1cc(F)ccc1Cl)NC3=O
• InChI: InChI=1S/C26H14ClF8N7O/c27-14-2-1-9(28)3-11(14)21-18-15(38-16-7-37-41-20-12(16)4-10(29)5-13(20)26(33,34)35)6-17-22(19(18)23(43)39-21)40-24(36)42(17)8-25(30,31)32/h1-7,21H,8H2,(H2,36,40)(H,38,41)(H,39,43)
• InChIKey: JBCSKQFBLBPTPJ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.88
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one?

The IUPAC name of 2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one (CID 177201867) is 2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one.

What is the SMILES notation for 2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one?

The canonical SMILES for 2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one is Nc1nc2c3c(c(Nc4cnnc5c(C(F)(F)F)cc(F)cc45)cc2n1CC(F)(F)F)C(c1cc(F)ccc1Cl)NC3=O.

What is the InChIKey of 2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one?

The InChIKey is JBCSKQFBLBPTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF8N7O/c27-14-2-1-9(28)3-11(14)21-18-15(38-16-7-37-41-20-12(16)4-10(29)5-13(20)26(33,34)35)6-17-22(19(18)23(43)39-21)40-24(36)42(17)8-25(30,31)32/h1-7,21H,8H2,(H2,36,40)(H,38,41)(H,39,43).

What are the key properties of 2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one?

2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one has a molecular weight of 627.88 g/mol, XLogP of 6.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one is sourced from PubChem (CID 177201867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).