4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

C23H29FN4O2 — CID 129024089

IUPAC4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(CF)CC2)cc(C(=O)O)nc1Nc1cccc(C)c1)C(C)C
InChIInChI=1S/C23H29FN4O2/c1-14(2)21(25)20-19(28-9-7-16(13-24)8-10-28)12-18(23(29)30)27-22(20)26-17-6-4-5-15(3)11-17/h4-6,11-12,14,16,25H,7-10,13H2,1-3H3,(H,26,27)(H,29,30)/b25-21+
InChIKeyXJJCSLWXZLXUOG-NJNXFGOHSA-N
MW412.51 g/mol
LogP5.04
Rot. Bonds7

About 4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (PubChem CID 129024089) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
PubChem CID129024089
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(CF)CC2)cc(C(=O)O)nc1Nc1cccc(C)c1)C(C)C
InChIInChI=1S/C23H29FN4O2/c1-14(2)21(25)20-19(28-9-7-16(13-24)8-10-28)12-18(23(29)30)27-22(20)26-17-6-4-5-15(3)11-17/h4-6,11-12,14,16,25H,7-10,13H2,1-3H3,(H,26,27)(H,29,30)/b25-21+
InChIKeyXJJCSLWXZLXUOG-NJNXFGOHSA-N
XLogP5.04
TPSA89.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 129024109
6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 145290643
ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129024045
6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 145290611
6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 145290530
4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 145290638
ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033862
ethyl 6-(cyclobutylmethylamino)-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129023697
5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023914
4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid
CID 145290695
6-anilino-5-(cyclobutanecarboximidoyl)-4-[3-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023938
6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 129024212

Frequently Asked Questions

What is the IUPAC name of 4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (CID 129024089) is 4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(N2CCC(CF)CC2)cc(C(=O)O)nc1Nc1cccc(C)c1)C(C)C.
What is the InChIKey of 4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The InChIKey is XJJCSLWXZLXUOG-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-14(2)21(25)20-19(28-9-7-16(13-24)8-10-28)12-18(23(29)30)27-22(20)26-17-6-4-5-15(3)11-17/h4-6,11-12,14,16,25H,7-10,13H2,1-3H3,(H,26,27)(H,29,30)/b25-21+.
What are the key properties of 4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid has a molecular weight of 412.51 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 129024089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).