methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate

C28H27FN4O2 — CID 138633837

IUPACmethyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C(C)(C#N)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1C
InChIInChI=1S/C28H27FN4O2/c1-16-20(26(34)35-3)9-11-24-25(16)33-27(32-24)28(2,15-30)18-6-4-17(5-7-18)21-12-13-31-23-10-8-19(29)14-22(21)23/h8-14,17-18H,4-7H2,1-3H3,(H,32,33)
InChIKeyUXERBDVLLGOTBF-UHFFFAOYSA-N
MW470.55 g/mol
LogP6.10
Rot. Bonds4

About methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate

methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate (PubChem CID 138633837) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate
PubChem CID138633837
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Namemethyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C(C)(C#N)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1C
InChIInChI=1S/C28H27FN4O2/c1-16-20(26(34)35-3)9-11-24-25(16)33-27(32-24)28(2,15-30)18-6-4-17(5-7-18)21-12-13-31-23-10-8-19(29)14-22(21)23/h8-14,17-18H,4-7H2,1-3H3,(H,32,33)
InChIKeyUXERBDVLLGOTBF-UHFFFAOYSA-N
XLogP6.10
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate
CID 20725627
methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395486
Methyl 2-fluoro-4-[3-[1-(7-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370365
Methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370377
methyl 2-[2-amino-5-(3-phenylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carboxylate
CID 44528696
ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate
CID 44528980
4'-(6-pyridin-2-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one
CID 44579826
4'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one
CID 44579827
methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate
CID 57397067
methyl 2-(4-(3-(Trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-3H-benzo[d]imidazole-5-carboxylate
CID 11606052

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate (CID 138633837) is methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate is COC(=O)c1ccc2[nH]c(C(C)(C#N)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1C.
What is the InChIKey of methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate?
The InChIKey is UXERBDVLLGOTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-16-20(26(34)35-3)9-11-24-25(16)33-27(32-24)28(2,15-30)18-6-4-17(5-7-18)21-12-13-31-23-10-8-19(29)14-22(21)23/h8-14,17-18H,4-7H2,1-3H3,(H,32,33).
What are the key properties of methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate?
methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-methyl-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138633837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).