6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione

C27H15ClF8N6O2 — CID 177201093

About 6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione

6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione (PubChem CID 177201093) has the molecular formula C27H15ClF8N6O2 and a molecular weight of 642.89 g/mol. Its IUPAC name is 6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione.

Molecular Properties

• Compound Name: 6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione
• PubChem CID: 177201093
• Molecular Formula: C27H15ClF8N6O2
• Molecular Weight: 642.89 g/mol
• Exact Mass: 642.08
• IUPAC Name: 6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione
• SMILES: O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3cnnc4c(C(F)(F)F)cc(F)cc34)cc3c(c21)n(C(F)F)c(=O)n3CCF
• InChI: InChI=1S/C27H15ClF8N6O2/c28-15-2-1-10(30)5-12(15)22-19-16(38-17-9-37-40-21-13(17)6-11(31)7-14(21)27(34,35)36)8-18-23(20(19)24(43)39-22)42(25(32)33)26(44)41(18)4-3-29/h1-2,5-9,22,25H,3-4H2,(H,38,40)(H,39,43)
• InChIKey: CIUSGWWZZVRPLU-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.89
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione?

The IUPAC name of 6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione (CID 177201093) is 6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione.

What is the SMILES notation for 6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione?

The canonical SMILES for 6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione is O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3cnnc4c(C(F)(F)F)cc(F)cc34)cc3c(c21)n(C(F)F)c(=O)n3CCF.

What is the InChIKey of 6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione?

The InChIKey is CIUSGWWZZVRPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClF8N6O2/c28-15-2-1-10(30)5-12(15)22-19-16(38-17-9-37-40-21-13(17)6-11(31)7-14(21)27(34,35)36)8-18-23(20(19)24(43)39-22)42(25(32)33)26(44)41(18)4-3-29/h1-2,5-9,22,25H,3-4H2,(H,38,40)(H,39,43).

What are the key properties of 6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione?

6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione has a molecular weight of 642.89 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione is sourced from PubChem (CID 177201093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).