6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid

C24H29FN4O3 — CID 145290461

IUPAC6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(F)(COC)CC2)cc(C(=O)O)nc1Nc1ccccc1)C1CCC1
InChIInChI=1S/C24H29FN4O3/c1-32-15-24(25)10-12-29(13-11-24)19-14-18(23(30)31)28-22(27-17-8-3-2-4-9-17)20(19)21(26)16-6-5-7-16/h2-4,8-9,14,16,26H,5-7,10-13,15H2,1H3,(H,27,28)(H,30,31)/b26-21+
InChIKeyXXUCQAYOKFCUKM-YYADALCUSA-N
MW440.52 g/mol
LogP4.65
Rot. Bonds8

About 6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid

6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 145290461) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID145290461
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(F)(COC)CC2)cc(C(=O)O)nc1Nc1ccccc1)C1CCC1
InChIInChI=1S/C24H29FN4O3/c1-32-15-24(25)10-12-29(13-11-24)19-14-18(23(30)31)28-22(27-17-8-3-2-4-9-17)20(19)21(26)16-6-5-7-16/h2-4,8-9,14,16,26H,5-7,10-13,15H2,1H3,(H,27,28)(H,30,31)/b26-21+
InChIKeyXXUCQAYOKFCUKM-YYADALCUSA-N
XLogP4.65
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-anilino-5-(cyclobutanecarboximidoyl)-4-[3-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023938
5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023914
methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate
CID 129024037
6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 129024212
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carbaldehyde
CID 155030047
6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid
CID 129023897
tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 145290125
ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 129024227
6-anilino-5-ethanimidoyl-4-(4-hydroxypiperidin-1-yl)pyridine-2-carbaldehyde;methoxyethane
CID 145290098
[4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium
CID 145290757
methyl 3-cyclobutyl-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742597
ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate
CID 162605284

Frequently Asked Questions

What is the IUPAC name of 6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid (CID 145290461) is 6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid is [H]/N=C(/c1c(N2CCC(F)(COC)CC2)cc(C(=O)O)nc1Nc1ccccc1)C1CCC1.
What is the InChIKey of 6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is XXUCQAYOKFCUKM-YYADALCUSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-32-15-24(25)10-12-29(13-11-24)19-14-18(23(30)31)28-22(27-17-8-3-2-4-9-17)20(19)21(26)16-6-5-7-16/h2-4,8-9,14,16,26H,5-7,10-13,15H2,1H3,(H,27,28)(H,30,31)/b26-21+.
What are the key properties of 6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid?
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 440.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 145290461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).