6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide

C25H31ClN4O2 — CID 3231070

IUPAC6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide
SMILESO=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCCC1
InChIInChI=1S/C25H31ClN4O2/c26-22-14-13-19(17-28-22)25(32)30(21-11-5-2-6-12-21)23(18-8-7-15-27-16-18)24(31)29-20-9-3-1-4-10-20/h7-8,13-17,20-21,23H,1-6,9-12H2,(H,29,31)
InChIKeyCMIUDBSUFRSZNC-UHFFFAOYSA-N
MW455.00 g/mol
LogP5.10
Rot. Bonds6

About 6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide

6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide (PubChem CID 3231070) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is 6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide
PubChem CID3231070
Molecular FormulaC25H31ClN4O2
Molecular Weight455.00 g/mol
Exact Mass454.21
IUPAC Name6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide
SMILESO=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCCC1
InChIInChI=1S/C25H31ClN4O2/c26-22-14-13-19(17-28-22)25(32)30(21-11-5-2-6-12-21)23(18-8-7-15-27-16-18)24(31)29-20-9-3-1-4-10-20/h7-8,13-17,20-21,23H,1-6,9-12H2,(H,29,31)
InChIKeyCMIUDBSUFRSZNC-UHFFFAOYSA-N
XLogP5.10
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide (CID 3231070) is 6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide is O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCCC1.
What is the InChIKey of 6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide?
The InChIKey is CMIUDBSUFRSZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2/c26-22-14-13-19(17-28-22)25(32)30(21-11-5-2-6-12-21)23(18-8-7-15-27-16-18)24(31)29-20-9-3-1-4-10-20/h7-8,13-17,20-21,23H,1-6,9-12H2,(H,29,31).
What are the key properties of 6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide?
6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide has a molecular weight of 455.00 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide is sourced from PubChem (CID 3231070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).