4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine

C26H26ClF3N6 — CID 10279402

IUPAC4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccc2c(-c3ccnc(NCCCN4CCCCC4)n3)c(-c3cccc(Cl)c3)nn2c1
InChIInChI=1S/C26H26ClF3N6/c27-20-7-4-6-18(16-20)24-23(22-9-8-19(26(28,29)30)17-36(22)34-24)21-10-12-32-25(33-21)31-11-5-15-35-13-2-1-3-14-35/h4,6-10,12,16-17H,1-3,5,11,13-15H2,(H,31,32,33)
InChIKeyBQWCJMFXKBRAPL-UHFFFAOYSA-N
MW514.98 g/mol
LogP6.42
Rot. Bonds7

About 4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine

4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine (PubChem CID 10279402) has the molecular formula C26H26ClF3N6 and a molecular weight of 514.98 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
PubChem CID10279402
Molecular FormulaC26H26ClF3N6
Molecular Weight514.98 g/mol
Exact Mass514.19
IUPAC Name4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccc2c(-c3ccnc(NCCCN4CCCCC4)n3)c(-c3cccc(Cl)c3)nn2c1
InChIInChI=1S/C26H26ClF3N6/c27-20-7-4-6-18(16-20)24-23(22-9-8-19(26(28,29)30)17-36(22)34-24)21-10-12-32-25(33-21)31-11-5-15-35-13-2-1-3-14-35/h4,6-10,12,16-17H,1-3,5,11,13-15H2,(H,31,32,33)
InChIKeyBQWCJMFXKBRAPL-UHFFFAOYSA-N
XLogP6.42
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine (CID 10279402) is 4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine is FC(F)(F)c1ccc2c(-c3ccnc(NCCCN4CCCCC4)n3)c(-c3cccc(Cl)c3)nn2c1.
What is the InChIKey of 4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine?
The InChIKey is BQWCJMFXKBRAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6/c27-20-7-4-6-18(16-20)24-23(22-9-8-19(26(28,29)30)17-36(22)34-24)21-10-12-32-25(33-21)31-11-5-15-35-13-2-1-3-14-35/h4,6-10,12,16-17H,1-3,5,11,13-15H2,(H,31,32,33).
What are the key properties of 4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine?
4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine has a molecular weight of 514.98 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine is sourced from PubChem (CID 10279402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).