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

C24H29FN4O3 — CID 129023914

IUPAC5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C1CCC1
InChIInChI=1S/C24H29FN4O3/c1-32-14-15-9-11-29(12-10-15)20-13-19(24(30)31)28-23(21(20)22(26)16-3-2-4-16)27-18-7-5-17(25)6-8-18/h5-8,13,15-16,26H,2-4,9-12,14H2,1H3,(H,27,28)(H,30,31)/b26-22+
InChIKeyLLAWXKFIHJEGQT-XTCLZLMSSA-N
MW440.52 g/mol
LogP4.69
Rot. Bonds8

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

5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 129023914) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID129023914
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C1CCC1
InChIInChI=1S/C24H29FN4O3/c1-32-14-15-9-11-29(12-10-15)20-13-19(24(30)31)28-23(21(20)22(26)16-3-2-4-16)27-18-7-5-17(25)6-8-18/h5-8,13,15-16,26H,2-4,9-12,14H2,1H3,(H,27,28)(H,30,31)/b26-22+
InChIKeyLLAWXKFIHJEGQT-XTCLZLMSSA-N
XLogP4.69
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 ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid (CID 129023914) is 5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid is [H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C1CCC1.
What is the InChIKey of 5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is LLAWXKFIHJEGQT-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-32-14-15-9-11-29(12-10-15)20-13-19(24(30)31)28-23(21(20)22(26)16-3-2-4-16)27-18-7-5-17(25)6-8-18/h5-8,13,15-16,26H,2-4,9-12,14H2,1H3,(H,27,28)(H,30,31)/b26-22+.
What are the key properties of 5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid?
5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 440.52 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 129023914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).