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

C28H26ClFN4O2 — CID 67503330

IUPAC2-(2-chloro-6-fluoroanilino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3ccc(C4CC4)cc3)c3c(c21)CC(C)(C)O3
InChIInChI=1S/C28H26ClFN4O2/c1-28(2)14-19-24-22(32-27(34(24)3)33-23-20(29)5-4-6-21(23)30)13-18(25(19)36-28)26(35)31-17-11-9-16(10-12-17)15-7-8-15/h4-6,9-13,15H,7-8,14H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyXNKWEFIDKLMLMF-UHFFFAOYSA-N
MW504.99 g/mol
LogP6.95
Rot. Bonds5

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

2-(2-chloro-6-fluoroanilino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67503330) has the molecular formula C28H26ClFN4O2 and a molecular weight of 504.99 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide
PubChem CID67503330
Molecular FormulaC28H26ClFN4O2
Molecular Weight504.99 g/mol
Exact Mass504.17
IUPAC Name2-(2-chloro-6-fluoroanilino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3ccc(C4CC4)cc3)c3c(c21)CC(C)(C)O3
InChIInChI=1S/C28H26ClFN4O2/c1-28(2)14-19-24-22(32-27(34(24)3)33-23-20(29)5-4-6-21(23)30)13-18(25(19)36-28)26(35)31-17-11-9-16(10-12-17)15-7-8-15/h4-6,9-13,15H,7-8,14H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyXNKWEFIDKLMLMF-UHFFFAOYSA-N
XLogP6.95
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.99
LogP ≤ 56.95
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-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide (CID 67503330) is 2-(2-chloro-6-fluoroanilino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide is Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3ccc(C4CC4)cc3)c3c(c21)CC(C)(C)O3.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is XNKWEFIDKLMLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O2/c1-28(2)14-19-24-22(32-27(34(24)3)33-23-20(29)5-4-6-21(23)30)13-18(25(19)36-28)26(35)31-17-11-9-16(10-12-17)15-7-8-15/h4-6,9-13,15H,7-8,14H2,1-3H3,(H,31,35)(H,32,33).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 504.99 g/mol, XLogP of 6.95, 5 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-(4-cyclopropylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67503330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).