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

C20H20ClFN4O3 — CID 164752668

IUPAC5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](c2cc(F)cc(Cl)c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIInChI=1S/C20H20ClFN4O3/c1-11-2-3-17(12-4-14(21)7-15(22)5-12)26(10-11)20(29)19(28)25-16-6-13(18(23)27)8-24-9-16/h4-9,11,17H,2-3,10H2,1H3,(H2,23,27)(H,25,28)/t11-,17+/m1/s1
InChIKeyCXHCMOQGRNTFDV-DIFFPNOSSA-N
MW418.86 g/mol
LogP2.91
Rot. Bonds3

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

5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164752668) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID164752668
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](c2cc(F)cc(Cl)c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIInChI=1S/C20H20ClFN4O3/c1-11-2-3-17(12-4-14(21)7-15(22)5-12)26(10-11)20(29)19(28)25-16-6-13(18(23)27)8-24-9-16/h4-9,11,17H,2-3,10H2,1H3,(H2,23,27)(H,25,28)/t11-,17+/m1/s1
InChIKeyCXHCMOQGRNTFDV-DIFFPNOSSA-N
XLogP2.91
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[(5S)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033517
5-[[2-[(5S)-2-(4-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167034359
5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164751156
5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033060
5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750589
5-[[2-[(5S)-5-methyl-2-pyridin-4-ylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033588
5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753165
5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753556
5-[[2-[(2S,5R)-5-methyl-2-[3-(methylamino)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164751359
(2S,5R)-2-(4-chlorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5S)-2-(4-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164985933
5-[[2-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033075
[4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate
CID 164752749

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164752668) is 5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@@H]1CC[C@@H](c2cc(F)cc(Cl)c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.
What is the InChIKey of 5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is CXHCMOQGRNTFDV-DIFFPNOSSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-11-2-3-17(12-4-14(21)7-15(22)5-12)26(10-11)20(29)19(28)25-16-6-13(18(23)27)8-24-9-16/h4-9,11,17H,2-3,10H2,1H3,(H2,23,27)(H,25,28)/t11-,17+/m1/s1.
What are the key properties of 5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 418.86 g/mol, XLogP of 2.91, 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-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164752668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).