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

C21H23FN4O3 — CID 164750589

IUPAC5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCc1cc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)ccc1F
InChIInChI=1S/C21H23FN4O3/c1-12-3-6-18(14-4-5-17(22)13(2)7-14)26(11-12)21(29)20(28)25-16-8-15(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
InChIKeyFKYJWWMHSVYABP-XIKOKIGWSA-N
MW398.44 g/mol
LogP2.57
Rot. Bonds3

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

5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164750589) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID164750589
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCc1cc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)ccc1F
InChIInChI=1S/C21H23FN4O3/c1-12-3-6-18(14-4-5-17(22)13(2)7-14)26(11-12)21(29)20(28)25-16-8-15(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
InChIKeyFKYJWWMHSVYABP-XIKOKIGWSA-N
XLogP2.57
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.57
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-(4-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167034359
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)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753165
5-[[2-[(5S)-5-methyl-2-pyridin-4-ylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033588
5-[[2-[(2S,5R)-2-(3,4-dimethoxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753537
5-[[2-[(5S)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033517
5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164752668
5-[[2-[(2S,5R)-5-methyl-2-[3-(methylamino)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164751359
5-[[2-[(2S,5R)-2-isoquinolin-6-yl-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750849
5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164751156
[4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate
CID 164752749
5-[[2-[(2S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753284

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164750589) is 5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is Cc1cc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)ccc1F.
What is the InChIKey of 5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is FKYJWWMHSVYABP-XIKOKIGWSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-12-3-6-18(14-4-5-17(22)13(2)7-14)26(11-12)21(29)20(28)25-16-8-15(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-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 2.57, 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-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164750589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).