5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide

C26H30F3N5O2S — CID 153334693

IUPAC5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCCN(CC)C(=O)c1c(C(F)(F)F)nn2ccc(C3CCN(Sc4ccc(NC(C)=O)cc4)CC3)cc12
InChIInChI=1S/C26H30F3N5O2S/c1-4-32(5-2)25(36)23-22-16-19(12-15-34(22)31-24(23)26(27,28)29)18-10-13-33(14-11-18)37-21-8-6-20(7-9-21)30-17(3)35/h6-9,12,15-16,18H,4-5,10-11,13-14H2,1-3H3,(H,30,35)
InChIKeySPHZBKYIPLSVIJ-UHFFFAOYSA-N
MW533.62 g/mol
LogP5.68
Rot. Bonds7

About 5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide

5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 153334693) has the molecular formula C26H30F3N5O2S and a molecular weight of 533.62 g/mol. Its IUPAC name is 5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID153334693
Molecular FormulaC26H30F3N5O2S
Molecular Weight533.62 g/mol
Exact Mass533.21
IUPAC Name5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCCN(CC)C(=O)c1c(C(F)(F)F)nn2ccc(C3CCN(Sc4ccc(NC(C)=O)cc4)CC3)cc12
InChIInChI=1S/C26H30F3N5O2S/c1-4-32(5-2)25(36)23-22-16-19(12-15-34(22)31-24(23)26(27,28)29)18-10-13-33(14-11-18)37-21-8-6-20(7-9-21)30-17(3)35/h6-9,12,15-16,18H,4-5,10-11,13-14H2,1-3H3,(H,30,35)
InChIKeySPHZBKYIPLSVIJ-UHFFFAOYSA-N
XLogP5.68
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of 5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide (CID 153334693) is 5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for 5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for 5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide is CCN(CC)C(=O)c1c(C(F)(F)F)nn2ccc(C3CCN(Sc4ccc(NC(C)=O)cc4)CC3)cc12.
What is the InChIKey of 5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is SPHZBKYIPLSVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2S/c1-4-32(5-2)25(36)23-22-16-19(12-15-34(22)31-24(23)26(27,28)29)18-10-13-33(14-11-18)37-21-8-6-20(7-9-21)30-17(3)35/h6-9,12,15-16,18H,4-5,10-11,13-14H2,1-3H3,(H,30,35).
What are the key properties of 5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide?
5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 533.62 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 153334693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).