1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide

C28H28F2N4O — CID 164822589

IUPAC1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide
SMILESCC(c1nc2cc(C(N)=O)c(F)cc2n1C1CC1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C28H28F2N4O/c1-15(28-33-25-13-22(27(31)35)23(30)14-26(25)34(28)19-7-8-19)16-2-4-17(5-3-16)20-10-11-32-24-9-6-18(29)12-21(20)24/h6,9-17,19H,2-5,7-8H2,1H3,(H2,31,35)
InChIKeyREBIRXIWQKPAKB-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.37
Rot. Bonds5

About 1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide

1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide (PubChem CID 164822589) has the molecular formula C28H28F2N4O and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide
PubChem CID164822589
Molecular FormulaC28H28F2N4O
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide
SMILESCC(c1nc2cc(C(N)=O)c(F)cc2n1C1CC1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C28H28F2N4O/c1-15(28-33-25-13-22(27(31)35)23(30)14-26(25)34(28)19-7-8-19)16-2-4-17(5-3-16)20-10-11-32-24-9-6-18(29)12-21(20)24/h6,9-17,19H,2-5,7-8H2,1H3,(H2,31,35)
InChIKeyREBIRXIWQKPAKB-UHFFFAOYSA-N
XLogP6.37
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide (CID 164822589) is 1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide is CC(c1nc2cc(C(N)=O)c(F)cc2n1C1CC1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide?
The InChIKey is REBIRXIWQKPAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O/c1-15(28-33-25-13-22(27(31)35)23(30)14-26(25)34(28)19-7-8-19)16-2-4-17(5-3-16)20-10-11-32-24-9-6-18(29)12-21(20)24/h6,9-17,19H,2-5,7-8H2,1H3,(H2,31,35).
What are the key properties of 1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide?
1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 164822589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).