(2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride

C16H26ClN5O — CID 120637035

IUPAC(2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCC2CCCN2c2cccnn2)CCN1.Cl
InChIInChI=1S/C16H25N5O.ClH/c1-12-10-13(6-8-17-12)16(22)18-11-14-4-3-9-21(14)15-5-2-7-19-20-15;/h2,5,7,12-14,17H,3-4,6,8-11H2,1H3,(H,18,22);1H/t12-,13-,14?;/m0./s1
InChIKeyJRSLHECOFROZTI-HLMYEFCQSA-N
MW339.87 g/mol
LogP1.37
Rot. Bonds4

About (2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride

(2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120637035) has the molecular formula C16H26ClN5O and a molecular weight of 339.87 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120637035
Molecular FormulaC16H26ClN5O
Molecular Weight339.87 g/mol
Exact Mass339.18
IUPAC Name(2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCC2CCCN2c2cccnn2)CCN1.Cl
InChIInChI=1S/C16H25N5O.ClH/c1-12-10-13(6-8-17-12)16(22)18-11-14-4-3-9-21(14)15-5-2-7-19-20-15;/h2,5,7,12-14,17H,3-4,6,8-11H2,1H3,(H,18,22);1H/t12-,13-,14?;/m0./s1
InChIKeyJRSLHECOFROZTI-HLMYEFCQSA-N
XLogP1.37
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride with MolForge

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Related Compounds

3-amino-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]cyclohexane-1-carboxamide
CID 119890453
3-piperidin-4-yl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]butanamide
CID 119890481
2-(4-aminophenyl)-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]acetamide
CID 119890443
7-amino-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]heptanamide
CID 119890433
(2R)-2-(3-methylphenoxy)-N-[[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]propanamide
CID 96504011
(2S,4S)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120632730
N-[(2-methylphenyl)methyl]-2-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methylamino]acetamide
CID 95600155
(2S,4S)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 120632731
(2S,4S)-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120634827
N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide
CID 124885406
(2S,4S)-2-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120634721
(2S,4S)-N-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632479

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride (CID 120637035) is (2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)NCC2CCCN2c2cccnn2)CCN1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is JRSLHECOFROZTI-HLMYEFCQSA-N. The full InChI is InChI=1S/C16H25N5O.ClH/c1-12-10-13(6-8-17-12)16(22)18-11-14-4-3-9-21(14)15-5-2-7-19-20-15;/h2,5,7,12-14,17H,3-4,6,8-11H2,1H3,(H,18,22);1H/t12-,13-,14?;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120637035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).