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

C26H18ClF6N5O2 — CID 177201832

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

N-[6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-2-imino-1-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 177201832) has the molecular formula C26H18ClF6N5O2 and a molecular weight of 581.90 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-2-imino-1-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-2-imino-1-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 177201832
• Molecular Formula: C26H18ClF6N5O2
• Molecular Weight: 581.90 g/mol
• Exact Mass: 581.11
• IUPAC Name: N-[6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-2-imino-1-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: [H]/N=c1\n(C)c2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2n1CCF)C(c1cc(F)ccc1Cl)NC3=O
• InChI: InChI=1S/C26H18ClF6N5O2/c1-37-22-18(38(5-4-28)25(37)34)10-17(35-23(39)11-6-12(26(31,32)33)8-14(30)7-11)19-20(22)24(40)36-21(19)15-9-13(29)2-3-16(15)27/h2-3,6-10,21,34H,4-5H2,1H3,(H,35,39)(H,36,40)/b34-25+
• InChIKey: DFSCFWKCVSARTL-YQCHCMBFSA-N
• XLogP: 5.46
• TPSA: 91.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.90
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-2-imino-1-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 177201832) is N-[6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-2-imino-1-methyl-8-oxo-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)-3-(2-fluoroethyl)-2-imino-1-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-2-imino-1-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is [H]/N=c1\n(C)c2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2n1CCF)C(c1cc(F)ccc1Cl)NC3=O.

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

The InChIKey is DFSCFWKCVSARTL-YQCHCMBFSA-N. The full InChI is InChI=1S/C26H18ClF6N5O2/c1-37-22-18(38(5-4-28)25(37)34)10-17(35-23(39)11-6-12(26(31,32)33)8-14(30)7-11)19-20(22)24(40)36-21(19)15-9-13(29)2-3-16(15)27/h2-3,6-10,21,34H,4-5H2,1H3,(H,35,39)(H,36,40)/b34-25+.

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

N-[6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-2-imino-1-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 581.90 g/mol, XLogP of 5.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-2-imino-1-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 177201832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).