(3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide

C25H27N5O3 — CID 92592040

IUPAC(3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccc(=O)[nH]n2)C1
InChIInChI=1S/C25H27N5O3/c1-2-27-24(33)25(15-18-7-3-4-9-20(18)19-8-5-13-26-16-19)12-6-14-30(17-25)23(32)21-10-11-22(31)29-28-21/h3-5,7-11,13,16H,2,6,12,14-15,17H2,1H3,(H,27,33)(H,29,31)/t25-/m0/s1
InChIKeyQJGCXYVLEIFEMX-VWLOTQADSA-N
MW445.52 g/mol
LogP2.43
Rot. Bonds6

About (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92592040) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92592040
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccc(=O)[nH]n2)C1
InChIInChI=1S/C25H27N5O3/c1-2-27-24(33)25(15-18-7-3-4-9-20(18)19-8-5-13-26-16-19)12-6-14-30(17-25)23(32)21-10-11-22(31)29-28-21/h3-5,7-11,13,16H,2,6,12,14-15,17H2,1H3,(H,27,33)(H,29,31)/t25-/m0/s1
InChIKeyQJGCXYVLEIFEMX-VWLOTQADSA-N
XLogP2.43
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (CID 92592040) is (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccc(=O)[nH]n2)C1.
What is the InChIKey of (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is QJGCXYVLEIFEMX-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-2-27-24(33)25(15-18-7-3-4-9-20(18)19-8-5-13-26-16-19)12-6-14-30(17-25)23(32)21-10-11-22(31)29-28-21/h3-5,7-11,13,16H,2,6,12,14-15,17H2,1H3,(H,27,33)(H,29,31)/t25-/m0/s1.
What are the key properties of (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92592040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).