2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide

C26H23ClF2N4O2 — CID 56971116

IUPAC2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc3nc(Nc4c(F)cccc4Cl)n(C)c3c3c2OC(C)(C)C3)c(F)c1
InChIInChI=1S/C26H23ClF2N4O2/c1-13-8-9-19(18(29)10-13)30-24(34)14-11-20-22(15-12-26(2,3)35-23(14)15)33(4)25(31-20)32-21-16(27)6-5-7-17(21)28/h5-11H,12H2,1-4H3,(H,30,34)(H,31,32)
InChIKeyJFWCQGNDSLAGCF-UHFFFAOYSA-N
MW496.95 g/mol
LogP6.52
Rot. Bonds4

About 2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide

2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide (PubChem CID 56971116) has the molecular formula C26H23ClF2N4O2 and a molecular weight of 496.95 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide
PubChem CID56971116
Molecular FormulaC26H23ClF2N4O2
Molecular Weight496.95 g/mol
Exact Mass496.15
IUPAC Name2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc3nc(Nc4c(F)cccc4Cl)n(C)c3c3c2OC(C)(C)C3)c(F)c1
InChIInChI=1S/C26H23ClF2N4O2/c1-13-8-9-19(18(29)10-13)30-24(34)14-11-20-22(15-12-26(2,3)35-23(14)15)33(4)25(31-20)32-21-16(27)6-5-7-17(21)28/h5-11H,12H2,1-4H3,(H,30,34)(H,31,32)
InChIKeyJFWCQGNDSLAGCF-UHFFFAOYSA-N
XLogP6.52
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide (CID 56971116) is 2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide is Cc1ccc(NC(=O)c2cc3nc(Nc4c(F)cccc4Cl)n(C)c3c3c2OC(C)(C)C3)c(F)c1.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is JFWCQGNDSLAGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N4O2/c1-13-8-9-19(18(29)10-13)30-24(34)14-11-20-22(15-12-26(2,3)35-23(14)15)33(4)25(31-20)32-21-16(27)6-5-7-17(21)28/h5-11H,12H2,1-4H3,(H,30,34)(H,31,32).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 496.95 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoroanilino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 56971116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).