3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid

C20H24N4O2 — CID 164602409

IUPAC3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid
SMILESN#CCC1(Cn2c(CN3CCCCC3)nc3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C20H24N4O2/c21-9-8-20(6-7-20)14-24-17-12-15(19(25)26)4-5-16(17)22-18(24)13-23-10-2-1-3-11-23/h4-5,12H,1-3,6-8,10-11,13-14H2,(H,25,26)
InChIKeyGFSCOILJDXHAOH-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.41
Rot. Bonds6

About 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid

3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 164602409) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID164602409
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid
SMILESN#CCC1(Cn2c(CN3CCCCC3)nc3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C20H24N4O2/c21-9-8-20(6-7-20)14-24-17-12-15(19(25)26)4-5-16(17)22-18(24)13-23-10-2-1-3-11-23/h4-5,12H,1-3,6-8,10-11,13-14H2,(H,25,26)
InChIKeyGFSCOILJDXHAOH-UHFFFAOYSA-N
XLogP3.41
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[[3-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 170938265
2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 172700440
2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid
CID 175853515
3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid
CID 166114035
2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid
CID 174380565
2-ethyl-3-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 82774230
2-ethyl-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
CID 82773344
2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 163253091
azane;2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 175796826
2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 164914776
2-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]acetic acid
CID 170938656
(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid
CID 170938213

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid (CID 164602409) is 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid is N#CCC1(Cn2c(CN3CCCCC3)nc3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is GFSCOILJDXHAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c21-9-8-20(6-7-20)14-24-17-12-15(19(25)26)4-5-16(17)22-18(24)13-23-10-2-1-3-11-23/h4-5,12H,1-3,6-8,10-11,13-14H2,(H,25,26).
What are the key properties of 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid?
3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 352.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164602409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).