2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C21H21ClN4O2 — CID 90407266

IUPAC2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(Cl)cc3)C3CC3)cn2)c1
InChIInChI=1S/C21H21ClN4O2/c22-17-3-1-15(2-4-17)12-26(18-5-6-18)10-9-25-13-20(24-14-25)19-11-16(21(27)28)7-8-23-19/h1-4,7-8,11,13-14,18H,5-6,9-10,12H2,(H,27,28)
InChIKeyQMWNMEXTTOKHRE-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.96
Rot. Bonds8

About 2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407266) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407266
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(Cl)cc3)C3CC3)cn2)c1
InChIInChI=1S/C21H21ClN4O2/c22-17-3-1-15(2-4-17)12-26(18-5-6-18)10-9-25-13-20(24-14-25)19-11-16(21(27)28)7-8-23-19/h1-4,7-8,11,13-14,18H,5-6,9-10,12H2,(H,27,28)
InChIKeyQMWNMEXTTOKHRE-UHFFFAOYSA-N
XLogP3.96
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-[2-n-butyl-1-{(2-chlorophenyl)methyl}-1H-imidazol-5-yl]-2-(4-pyridyl)methyl-2-propenoic acid
CID 9844411
2-(1-methyl-1H-imidazol-4-yl)pyridine-4-carboxylic acid
CID 86268882
2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid
CID 118421047
4-(3-Chloro-5-imidazol-1-yl-2-pyridinyl)benzoic acid
CID 118978687
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid
CID 10070112
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-2-ylmethyl)prop-2-enoic acid
CID 10319356
2-(6-Chloroimidazo[1,2-a]pyridin-2-yl)benzenecarboxylic acid
CID 16195721
3-[2-Butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid
CID 9951184
2-[2-Butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid
CID 10474222
US10273222, Example 71
CID 85470886
US10273222, Example 2
CID 86268883
US10273222, Example 4
CID 86268885

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 90407266) is 2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(Cl)cc3)C3CC3)cn2)c1.
What is the InChIKey of 2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is QMWNMEXTTOKHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-17-3-1-15(2-4-17)12-26(18-5-6-18)10-9-25-13-20(24-14-25)19-11-16(21(27)28)7-8-23-19/h1-4,7-8,11,13-14,18H,5-6,9-10,12H2,(H,27,28).
What are the key properties of 2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 396.88 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-chlorophenyl)methyl-cyclopropylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).