6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

C26H34FN5O2 — CID 129024300

IUPAC6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCCC(F)C3)nc2)cc(C(=O)O)nc1NC1CCCCC1)C(C)C
InChIInChI=1S/C26H34FN5O2/c1-16(2)24(28)23-20(17-10-11-22(29-14-17)32-12-6-7-18(27)15-32)13-21(26(33)34)31-25(23)30-19-8-4-3-5-9-19/h10-11,13-14,16,18-19,28H,3-9,12,15H2,1-2H3,(H,30,31)(H,33,34)/b28-24+
InChIKeyMSODBRKLWFJORM-ZZIIXHQDSA-N
MW467.59 g/mol
LogP5.55
Rot. Bonds7

About 6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (PubChem CID 129024300) has the molecular formula C26H34FN5O2 and a molecular weight of 467.59 g/mol. Its IUPAC name is 6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
PubChem CID129024300
Molecular FormulaC26H34FN5O2
Molecular Weight467.59 g/mol
Exact Mass467.27
IUPAC Name6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCCC(F)C3)nc2)cc(C(=O)O)nc1NC1CCCCC1)C(C)C
InChIInChI=1S/C26H34FN5O2/c1-16(2)24(28)23-20(17-10-11-22(29-14-17)32-12-6-7-18(27)15-32)13-21(26(33)34)31-25(23)30-19-8-4-3-5-9-19/h10-11,13-14,16,18-19,28H,3-9,12,15H2,1-2H3,(H,30,31)(H,33,34)/b28-24+
InChIKeyMSODBRKLWFJORM-ZZIIXHQDSA-N
XLogP5.55
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.55
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 6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (CID 129024300) is 6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N3CCCC(F)C3)nc2)cc(C(=O)O)nc1NC1CCCCC1)C(C)C.
What is the InChIKey of 6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The InChIKey is MSODBRKLWFJORM-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H34FN5O2/c1-16(2)24(28)23-20(17-10-11-22(29-14-17)32-12-6-7-18(27)15-32)13-21(26(33)34)31-25(23)30-19-8-4-3-5-9-19/h10-11,13-14,16,18-19,28H,3-9,12,15H2,1-2H3,(H,30,31)(H,33,34)/b28-24+.
What are the key properties of 6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid has a molecular weight of 467.59 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylamino)-4-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 129024300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).