N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide

C17H19ClN3O+ — CID 9488578

IUPACN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide
SMILESO=C(N[C@H]1CC[NH+](Cc2ccccc2)C1)c1cc(Cl)ccn1
InChIInChI=1S/C17H18ClN3O/c18-14-6-8-19-16(10-14)17(22)20-15-7-9-21(12-15)11-13-4-2-1-3-5-13/h1-6,8,10,15H,7,9,11-12H2,(H,20,22)/p+1/t15-/m0/s1
InChIKeyYBSCEKQXNMNKDO-HNNXBMFYSA-O
MW316.81 g/mol
LogP1.32
Rot. Bonds4

About N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide

N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide (PubChem CID 9488578) has the molecular formula C17H19ClN3O+ and a molecular weight of 316.81 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide
PubChem CID9488578
Molecular FormulaC17H19ClN3O+
Molecular Weight316.81 g/mol
Exact Mass316.12
IUPAC NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide
SMILESO=C(N[C@H]1CC[NH+](Cc2ccccc2)C1)c1cc(Cl)ccn1
InChIInChI=1S/C17H18ClN3O/c18-14-6-8-19-16(10-14)17(22)20-15-7-9-21(12-15)11-13-4-2-1-3-5-13/h1-6,8,10,15H,7,9,11-12H2,(H,20,22)/p+1/t15-/m0/s1
InChIKeyYBSCEKQXNMNKDO-HNNXBMFYSA-O
XLogP1.32
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9488636
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-chloropyridine-2-carboxamide
CID 9488581
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
CID 9118982
4-chloro-N-cyclopent-3-en-1-ylpyridine-2-carboxamide
CID 115696706
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595650
4-chloro-N-(3-methylcyclohexyl)pyridine-2-carboxamide
CID 43244106
N-(1-benzylcyclopropyl)-4-chloropyridine-2-carboxamide
CID 170994125
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-chloropyridine-2-carboxamide
CID 60707818
4-chloro-N-(3-methylsulfanylcyclopentyl)pyridine-2-carboxamide
CID 103708467
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 9488582
4-N-[2-(3-chlorophenyl)ethyl]-2-N-cyclopropylpyridine-2,4-dicarboxamide
CID 109078681
4-chloro-N-hydroxypyridine-2-carboxamide
CID 83381234

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide (CID 9488578) is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide is O=C(N[C@H]1CC[NH+](Cc2ccccc2)C1)c1cc(Cl)ccn1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide?
The InChIKey is YBSCEKQXNMNKDO-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H18ClN3O/c18-14-6-8-19-16(10-14)17(22)20-15-7-9-21(12-15)11-13-4-2-1-3-5-13/h1-6,8,10,15H,7,9,11-12H2,(H,20,22)/p+1/t15-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide?
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide has a molecular weight of 316.81 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide is sourced from PubChem (CID 9488578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).