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

C20H20F2N4O3 — CID 164750540

IUPAC5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](c2ccc(F)c(F)c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIInChI=1S/C20H20F2N4O3/c1-11-2-5-17(12-3-4-15(21)16(22)7-12)26(10-11)20(29)19(28)25-14-6-13(18(23)27)8-24-9-14/h3-4,6-9,11,17H,2,5,10H2,1H3,(H2,23,27)(H,25,28)/t11-,17+/m1/s1
InChIKeyOZOLQZYDFGFVHC-DIFFPNOSSA-N
MW402.40 g/mol
LogP2.40
Rot. Bonds3

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

5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164750540) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID164750540
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](c2ccc(F)c(F)c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIInChI=1S/C20H20F2N4O3/c1-11-2-5-17(12-3-4-15(21)16(22)7-12)26(10-11)20(29)19(28)25-14-6-13(18(23)27)8-24-9-14/h3-4,6-9,11,17H,2,5,10H2,1H3,(H2,23,27)(H,25,28)/t11-,17+/m1/s1
InChIKeyOZOLQZYDFGFVHC-DIFFPNOSSA-N
XLogP2.40
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.40
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-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164750540) is 5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@@H]1CC[C@@H](c2ccc(F)c(F)c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.
What is the InChIKey of 5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is OZOLQZYDFGFVHC-DIFFPNOSSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-11-2-5-17(12-3-4-15(21)16(22)7-12)26(10-11)20(29)19(28)25-14-6-13(18(23)27)8-24-9-14/h3-4,6-9,11,17H,2,5,10H2,1H3,(H2,23,27)(H,25,28)/t11-,17+/m1/s1.
What are the key properties of 5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 402.40 g/mol, XLogP of 2.40, 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-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164750540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).