5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C21H23ClN4O3 — CID 164753165

IUPAC5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCc1ccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)cc1Cl
InChIInChI=1S/C21H23ClN4O3/c1-12-3-6-18(14-5-4-13(2)17(22)8-14)26(11-12)21(29)20(28)25-16-7-15(19(23)27)9-24-10-16/h4-5,7-10,12,18H,3,6,11H2,1-2H3,(H2,23,27)(H,25,28)/t12-,18+/m1/s1
InChIKeyGOFSBKYDPCGKOU-XIKOKIGWSA-N
MW414.89 g/mol
LogP3.08
Rot. Bonds3

About 5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164753165) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID164753165
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCc1ccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)cc1Cl
InChIInChI=1S/C21H23ClN4O3/c1-12-3-6-18(14-5-4-13(2)17(22)8-14)26(11-12)21(29)20(28)25-16-7-15(19(23)27)9-24-10-16/h4-5,7-10,12,18H,3,6,11H2,1-2H3,(H2,23,27)(H,25,28)/t12-,18+/m1/s1
InChIKeyGOFSBKYDPCGKOU-XIKOKIGWSA-N
XLogP3.08
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164753165) is 5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is Cc1ccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)cc1Cl.
What is the InChIKey of 5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is GOFSBKYDPCGKOU-XIKOKIGWSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-12-3-6-18(14-5-4-13(2)17(22)8-14)26(11-12)21(29)20(28)25-16-7-15(19(23)27)9-24-10-16/h4-5,7-10,12,18H,3,6,11H2,1-2H3,(H2,23,27)(H,25,28)/t12-,18+/m1/s1.
What are the key properties of 5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 414.89 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164753165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).