5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C19H18ClFN4O3 — CID 167033060

IUPAC5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(NC(=O)C(=O)N2CCCCC2c2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C19H18ClFN4O3/c20-13-5-11(6-14(21)8-13)16-3-1-2-4-25(16)19(28)18(27)24-15-7-12(17(22)26)9-23-10-15/h5-10,16H,1-4H2,(H2,22,26)(H,24,27)
InChIKeyPXYCWTIWEBGVPD-UHFFFAOYSA-N
MW404.83 g/mol
LogP2.67
Rot. Bonds3

About 5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 167033060) has the molecular formula C19H18ClFN4O3 and a molecular weight of 404.83 g/mol. Its IUPAC name is 5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID167033060
Molecular FormulaC19H18ClFN4O3
Molecular Weight404.83 g/mol
Exact Mass404.11
IUPAC Name5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(NC(=O)C(=O)N2CCCCC2c2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C19H18ClFN4O3/c20-13-5-11(6-14(21)8-13)16-3-1-2-4-25(16)19(28)18(27)24-15-7-12(17(22)26)9-23-10-15/h5-10,16H,1-4H2,(H2,22,26)(H,24,27)
InChIKeyPXYCWTIWEBGVPD-UHFFFAOYSA-N
XLogP2.67
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.67
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-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 167033060) is 5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is NC(=O)c1cncc(NC(=O)C(=O)N2CCCCC2c2cc(F)cc(Cl)c2)c1.
What is the InChIKey of 5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is PXYCWTIWEBGVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3/c20-13-5-11(6-14(21)8-13)16-3-1-2-4-25(16)19(28)18(27)24-15-7-12(17(22)26)9-23-10-15/h5-10,16H,1-4H2,(H2,22,26)(H,24,27).
What are the key properties of 5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 404.83 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 167033060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).