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

C20H26F2N4O3 — CID 164750642

IUPAC5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](C2CCC(F)(F)CC2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIInChI=1S/C20H26F2N4O3/c1-12-2-3-16(13-4-6-20(21,22)7-5-13)26(11-12)19(29)18(28)25-15-8-14(17(23)27)9-24-10-15/h8-10,12-13,16H,2-7,11H2,1H3,(H2,23,27)(H,25,28)/t12-,16+/m1/s1
InChIKeyLNTOUUQEDQEKTB-WBMJQRKESA-N
MW408.45 g/mol
LogP2.57
Rot. Bonds3

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

5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164750642) has the molecular formula C20H26F2N4O3 and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID164750642
Molecular FormulaC20H26F2N4O3
Molecular Weight408.45 g/mol
Exact Mass408.20
IUPAC Name5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](C2CCC(F)(F)CC2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIInChI=1S/C20H26F2N4O3/c1-12-2-3-16(13-4-6-20(21,22)7-5-13)26(11-12)19(29)18(28)25-15-8-14(17(23)27)9-24-10-15/h8-10,12-13,16H,2-7,11H2,1H3,(H2,23,27)(H,25,28)/t12-,16+/m1/s1
InChIKeyLNTOUUQEDQEKTB-WBMJQRKESA-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 ≤ 500408.45
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164750642) is 5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@@H]1CC[C@@H](C2CCC(F)(F)CC2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.
What is the InChIKey of 5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is LNTOUUQEDQEKTB-WBMJQRKESA-N. The full InChI is InChI=1S/C20H26F2N4O3/c1-12-2-3-16(13-4-6-20(21,22)7-5-13)26(11-12)19(29)18(28)25-15-8-14(17(23)27)9-24-10-15/h8-10,12-13,16H,2-7,11H2,1H3,(H2,23,27)(H,25,28)/t12-,16+/m1/s1.
What are the key properties of 5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 408.45 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-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164750642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).