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

C21H22F2N4O3 — CID 164753928

IUPAC5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@H]1CC[C@H](c2ccc(C(F)F)cc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIInChI=1S/C21H22F2N4O3/c1-12-2-7-17(13-3-5-14(6-4-13)18(22)23)27(11-12)21(30)20(29)26-16-8-15(19(24)28)9-25-10-16/h3-6,8-10,12,17-18H,2,7,11H2,1H3,(H2,24,28)(H,26,29)/t12-,17+/m0/s1
InChIKeyVINABLDTLWUUMQ-YVEFUNNKSA-N
MW416.43 g/mol
LogP3.06
Rot. Bonds4

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

5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164753928) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID164753928
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@H]1CC[C@H](c2ccc(C(F)F)cc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIInChI=1S/C21H22F2N4O3/c1-12-2-7-17(13-3-5-14(6-4-13)18(22)23)27(11-12)21(30)20(29)26-16-8-15(19(24)28)9-25-10-16/h3-6,8-10,12,17-18H,2,7,11H2,1H3,(H2,24,28)(H,26,29)/t12-,17+/m0/s1
InChIKeyVINABLDTLWUUMQ-YVEFUNNKSA-N
XLogP3.06
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164753928) is 5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@H]1CC[C@H](c2ccc(C(F)F)cc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.
What is the InChIKey of 5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is VINABLDTLWUUMQ-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-12-2-7-17(13-3-5-14(6-4-13)18(22)23)27(11-12)21(30)20(29)26-16-8-15(19(24)28)9-25-10-16/h3-6,8-10,12,17-18H,2,7,11H2,1H3,(H2,24,28)(H,26,29)/t12-,17+/m0/s1.
What are the key properties of 5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 416.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2R,5S)-2-[4-(difluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164753928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).