[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide

C26H14ClF9N5O2- — CID 177201900

About [6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide

[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide (PubChem CID 177201900) has the molecular formula C26H14ClF9N5O2- and a molecular weight of 634.87 g/mol. Its IUPAC name is [6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide.

Molecular Properties

• Compound Name: [6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide
• PubChem CID: 177201900
• Molecular Formula: C26H14ClF9N5O2-
• Molecular Weight: 634.87 g/mol
• Exact Mass: 634.07
• IUPAC Name: [6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide
• SMILES: [N-]=c1n(CC(F)F)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2n1C(F)F)C(=O)NC3c1cc(F)ccc1Cl
• InChI: InChI=1S/C26H14ClF9N5O2/c27-14-2-1-11(28)6-13(14)20-18-15(38-22(42)9-3-10(26(34,35)36)5-12(29)4-9)7-16-21(19(18)23(43)39-20)41(24(32)33)25(37)40(16)8-17(30)31/h1-7,17,20,24H,8H2,(H,38,42)(H,39,43)/q-1
• InChIKey: KNDXRFWYJIEZSD-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 90.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.87
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide?

The IUPAC name of [6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide (CID 177201900) is [6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide.

What is the SMILES notation for [6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide?

The canonical SMILES for [6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide is [N-]=c1n(CC(F)F)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2n1C(F)F)C(=O)NC3c1cc(F)ccc1Cl.

What is the InChIKey of [6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide?

The InChIKey is KNDXRFWYJIEZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF9N5O2/c27-14-2-1-11(28)6-13(14)20-18-15(38-22(42)9-3-10(26(34,35)36)5-12(29)4-9)7-16-21(19(18)23(43)39-20)41(24(32)33)25(37)40(16)8-17(30)31/h1-7,17,20,24H,8H2,(H,38,42)(H,39,43)/q-1.

What are the key properties of [6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide?

[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide has a molecular weight of 634.87 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide is sourced from PubChem (CID 177201900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).