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

C27H24F2N4O2 — CID 138633860

IUPACmethyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-fluoro-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C(C)(C#N)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1F
InChIInChI=1S/C27H24F2N4O2/c1-27(14-30,26-32-22-10-8-19(25(34)35-2)23(29)24(22)33-26)16-5-3-15(4-6-16)18-11-12-31-21-9-7-17(28)13-20(18)21/h7-13,15-16H,3-6H2,1-2H3,(H,32,33)
InChIKeyUCOKWHVBRCRQOZ-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.93
Rot. Bonds4

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

methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-fluoro-1H-benzimidazole-5-carboxylate (PubChem CID 138633860) has the molecular formula C27H24F2N4O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-fluoro-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-fluoro-1H-benzimidazole-5-carboxylate
PubChem CID138633860
Molecular FormulaC27H24F2N4O2
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Namemethyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-fluoro-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C(C)(C#N)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1F
InChIInChI=1S/C27H24F2N4O2/c1-27(14-30,26-32-22-10-8-19(25(34)35-2)23(29)24(22)33-26)16-5-3-15(4-6-16)18-11-12-31-21-9-7-17(28)13-20(18)21/h7-13,15-16H,3-6H2,1-2H3,(H,32,33)
InChIKeyUCOKWHVBRCRQOZ-UHFFFAOYSA-N
XLogP5.93
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-fluoro-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-fluoro-1H-benzimidazole-5-carboxylate (CID 138633860) is methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-fluoro-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-fluoro-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-fluoro-1H-benzimidazole-5-carboxylate is COC(=O)c1ccc2[nH]c(C(C)(C#N)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2c1F.
What is the InChIKey of methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-fluoro-1H-benzimidazole-5-carboxylate?
The InChIKey is UCOKWHVBRCRQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O2/c1-27(14-30,26-32-22-10-8-19(25(34)35-2)23(29)24(22)33-26)16-5-3-15(4-6-16)18-11-12-31-21-9-7-17(28)13-20(18)21/h7-13,15-16H,3-6H2,1-2H3,(H,32,33).
What are the key properties of methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-fluoro-1H-benzimidazole-5-carboxylate?
methyl 2-[1-cyano-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-fluoro-1H-benzimidazole-5-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 5.93, 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-fluoro-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138633860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).