2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid

C22H26FN3O3 — CID 131908000

IUPAC2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCCC(CNC(=O)CCc3ccc(F)cc3)C2)n1
InChIInChI=1S/C22H26FN3O3/c1-15-4-10-19(22(28)29)21(25-15)26-12-2-3-17(14-26)13-24-20(27)11-7-16-5-8-18(23)9-6-16/h4-6,8-10,17H,2-3,7,11-14H2,1H3,(H,24,27)(H,28,29)
InChIKeyCTPFMYWYFLEWMW-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.19
Rot. Bonds7

About 2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid

2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid (PubChem CID 131908000) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
PubChem CID131908000
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCCC(CNC(=O)CCc3ccc(F)cc3)C2)n1
InChIInChI=1S/C22H26FN3O3/c1-15-4-10-19(22(28)29)21(25-15)26-12-2-3-17(14-26)13-24-20(27)11-7-16-5-8-18(23)9-6-16/h4-6,8-10,17H,2-3,7,11-14H2,1H3,(H,24,27)(H,28,29)
InChIKeyCTPFMYWYFLEWMW-UHFFFAOYSA-N
XLogP3.19
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-[2-(2,4-Difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11717959
2-(3-Fluoro-phenyl)-3-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-propionic acid
CID 20691527
5-[6-(Ethylcarbamoylamino)-4-phenyl-3-pyridinyl]pyridine-3-carboxylic acid
CID 59208494
2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830684
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 60165806
4-[[6-[3-(Hydroxymethyl)-1-piperidyl]-3-methyl-pyridine-2-carbonyl]amino]-3,5-dimethyl-benzoic acid
CID 86707347
4-[[6-(4-Hydroxy-4-methyl-1-piperidyl)-3-methyl-pyridine-2-carbonyl]amino]-3,5-dimethyl-benzoic acid
CID 86707352
4-[[6-(4,4-Difluoro-1-piperidyl)-3-methyl-pyridine-2-carbonyl]amino]-3,5-dimethyl-benzoic acid
CID 86707361
3-Acyl-2,6-diaminopyridine deriv. 2d
CID 5330818
2-[(5R)-4-[2-[3-(2-methylpropoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
CID 118721528
2-[(5R)-4-[2-(3-butoxycarbonylphenyl)acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
CID 118721529
4-[(5-oxo-2-propan-2-yl-6H-pyrido[4,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 168293126

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid (CID 131908000) is 2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(N2CCCC(CNC(=O)CCc3ccc(F)cc3)C2)n1.
What is the InChIKey of 2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The InChIKey is CTPFMYWYFLEWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-15-4-10-19(22(28)29)21(25-15)26-12-2-3-17(14-26)13-24-20(27)11-7-16-5-8-18(23)9-6-16/h4-6,8-10,17H,2-3,7,11-14H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-fluorophenyl)propanoylamino]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 131908000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).