N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H19ClF7N5O7 — CID 177201835

About N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 177201835) has the molecular formula C27H19ClF7N5O7 and a molecular weight of 693.92 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 177201835
• Molecular Formula: C27H19ClF7N5O7
• Molecular Weight: 693.92 g/mol
• Exact Mass: 693.09
• IUPAC Name: N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: C/N=c1\n(C(F)F)c2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2n1C(O)(O)C(O)(O)O)C(c1cc(F)ccc1Cl)NC3=O
• InChI: InChI=1S/C27H19ClF7N5O7/c1-36-24-39(23(31)32)20-16(40(24)26(43,44)27(45,46)47)8-15(37-21(41)9-4-10(25(33,34)35)6-12(30)5-9)17-18(20)22(42)38-19(17)13-7-11(29)2-3-14(13)28/h2-8,19,23,43-47H,1H3,(H,37,41)(H,38,42)/b36-24+
• InChIKey: YHMHINNEDXATTQ-XBQJKBNESA-N
• XLogP: 2.63
• TPSA: 181.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.92
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 177201835) is N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is C/N=c1\n(C(F)F)c2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2n1C(O)(O)C(O)(O)O)C(c1cc(F)ccc1Cl)NC3=O.

What is the InChIKey of N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is YHMHINNEDXATTQ-XBQJKBNESA-N. The full InChI is InChI=1S/C27H19ClF7N5O7/c1-36-24-39(23(31)32)20-16(40(24)26(43,44)27(45,46)47)8-15(37-21(41)9-4-10(25(33,34)35)6-12(30)5-9)17-18(20)22(42)38-19(17)13-7-11(29)2-3-14(13)28/h2-8,19,23,43-47H,1H3,(H,37,41)(H,38,42)/b36-24+.

What are the key properties of N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 693.92 g/mol, XLogP of 2.63, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-2-methylimino-8-oxo-3-(1,1,2,2,2-pentahydroxyethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 177201835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).