2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C19H18ClFN4O2 — CID 90407084

IUPAC2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCN(C)CCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H18ClFN4O2/c1-24(2)7-8-25-11-23-17(16-10-13(19(26)27)5-6-22-16)18(25)12-3-4-14(20)15(21)9-12/h3-6,9-11H,7-8H2,1-2H3,(H,26,27)
InChIKeyWOTLIULKBGFPAG-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.66
Rot. Bonds6

About 2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407084) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407084
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC Name2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCN(C)CCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H18ClFN4O2/c1-24(2)7-8-25-11-23-17(16-10-13(19(26)27)5-6-22-16)18(25)12-3-4-14(20)15(21)9-12/h3-6,9-11H,7-8H2,1-2H3,(H,26,27)
InChIKeyWOTLIULKBGFPAG-UHFFFAOYSA-N
XLogP3.66
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.66
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
3-Fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978640
4-(3-Chloro-5-imidazol-1-yl-2-pyridinyl)benzoic acid
CID 118978687
4-(5-Imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978744
4-(5-Imidazol-1-yl-2-pyridinyl)benzoic acid
CID 118978824
2-[3-Chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66570913
2-[3-Chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66570956
2-[(7S)-3-chloro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571712
4-(5-chloropyridin-3-yl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid
CID 90236161
3-(5-Amino-6-{[(1r)-1-Phenylethyl]amino}pyrazin-2-Yl)-4-Chlorobenzoic Acid
CID 71677802
7-(4-Chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid
CID 1473716

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 90407084) is 2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is CN(C)CCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is WOTLIULKBGFPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c1-24(2)7-8-25-11-23-17(16-10-13(19(26)27)5-6-22-16)18(25)12-3-4-14(20)15(21)9-12/h3-6,9-11H,7-8H2,1-2H3,(H,26,27).
What are the key properties of 2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 388.83 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).