2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid

C19H21FN4O2 — CID 138614893

IUPAC2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid
SMILESCN(CCN1C=C(c2cc(C(=O)O)ccn2)NC1)Cc1cccc(F)c1
InChIInChI=1S/C19H21FN4O2/c1-23(11-14-3-2-4-16(20)9-14)7-8-24-12-18(22-13-24)17-10-15(19(25)26)5-6-21-17/h2-6,9-10,12,22H,7-8,11,13H2,1H3,(H,25,26)
InChIKeyIBOOEPJNHCBTLN-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.21
Rot. Bonds7

About 2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid

2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid (PubChem CID 138614893) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid
PubChem CID138614893
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid
SMILESCN(CCN1C=C(c2cc(C(=O)O)ccn2)NC1)Cc1cccc(F)c1
InChIInChI=1S/C19H21FN4O2/c1-23(11-14-3-2-4-16(20)9-14)7-8-24-12-18(22-13-24)17-10-15(19(25)26)5-6-21-17/h2-6,9-10,12,22H,7-8,11,13H2,1H3,(H,25,26)
InChIKeyIBOOEPJNHCBTLN-UHFFFAOYSA-N
XLogP2.21
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid
CID 138614930
3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid
CID 136550505
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 43565174
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
CID 62121477
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
3-[[2-(4-bromopyrazol-1-yl)ethyl-methylamino]methyl]benzoic acid
CID 122034498
N-[(3-fluorophenyl)methyl]-N,2-dimethyl-2-piperazin-1-ylpropan-1-amine
CID 80551034
2,3-difluoro-N-[(3-fluorophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 105380305

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid (CID 138614893) is 2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid is CN(CCN1C=C(c2cc(C(=O)O)ccn2)NC1)Cc1cccc(F)c1.
What is the InChIKey of 2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid?
The InChIKey is IBOOEPJNHCBTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-23(11-14-3-2-4-16(20)9-14)7-8-24-12-18(22-13-24)17-10-15(19(25)26)5-6-21-17/h2-6,9-10,12,22H,7-8,11,13H2,1H3,(H,25,26).
What are the key properties of 2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid?
2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]-1,2-dihydroimidazol-5-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 138614893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).