methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

C26H24F3N3O2 — CID 138664546

IUPACmethyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]c(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c(F)c1F
InChIInChI=1S/C26H24F3N3O2/c1-13(25-31-21-12-19(26(33)34-2)22(28)23(29)24(21)32-25)14-3-5-15(6-4-14)17-9-10-30-20-8-7-16(27)11-18(17)20/h7-15H,3-6H2,1-2H3,(H,31,32)
InChIKeyDXFGJOAZMCVQQR-UHFFFAOYSA-N
MW467.49 g/mol
LogP6.39
Rot. Bonds4

About methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 138664546) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
PubChem CID138664546
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC Namemethyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]c(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c(F)c1F
InChIInChI=1S/C26H24F3N3O2/c1-13(25-31-21-12-19(26(33)34-2)22(28)23(29)24(21)32-25)14-3-5-15(6-4-14)17-9-10-30-20-8-7-16(27)11-18(17)20/h7-15H,3-6H2,1-2H3,(H,31,32)
InChIKeyDXFGJOAZMCVQQR-UHFFFAOYSA-N
XLogP6.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
CID 138664304
methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 155322794
methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 155318972
6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline
CID 138664069
tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138664306
4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664417
2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methyl-3H-imidazo[4,5-c]pyridine-6-carboxamide
CID 155322797
4-[4-[1-(4-chloro-6,7-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664525
4-[4-[1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664308
4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664686
2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide
CID 155322789
4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664674

Frequently Asked Questions

What is the IUPAC name of methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (CID 138664546) is methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1cc2[nH]c(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c(F)c1F.
What is the InChIKey of methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is DXFGJOAZMCVQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-13(25-31-21-12-19(26(33)34-2)22(28)23(29)24(21)32-25)14-3-5-15(6-4-14)17-9-10-30-20-8-7-16(27)11-18(17)20/h7-15H,3-6H2,1-2H3,(H,31,32).
What are the key properties of methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 467.49 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138664546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).