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

C25H23ClF4N6 — CID 10118769

IUPAC4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
SMILESFc1ccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2ccnc(NCCN3CCCCC3)n2)cc1Cl
InChIInChI=1S/C25H23ClF4N6/c26-18-14-16(4-6-19(18)27)23-22(21-7-5-17(25(28,29)30)15-36(21)34-23)20-8-9-31-24(33-20)32-10-13-35-11-2-1-3-12-35/h4-9,14-15H,1-3,10-13H2,(H,31,32,33)
InChIKeyXVWDKYXWJKYZDT-UHFFFAOYSA-N
MW518.95 g/mol
LogP6.17
Rot. Bonds6

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

4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine (PubChem CID 10118769) has the molecular formula C25H23ClF4N6 and a molecular weight of 518.95 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
PubChem CID10118769
Molecular FormulaC25H23ClF4N6
Molecular Weight518.95 g/mol
Exact Mass518.16
IUPAC Name4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
SMILESFc1ccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2ccnc(NCCN3CCCCC3)n2)cc1Cl
InChIInChI=1S/C25H23ClF4N6/c26-18-14-16(4-6-19(18)27)23-22(21-7-5-17(25(28,29)30)15-36(21)34-23)20-8-9-31-24(33-20)32-10-13-35-11-2-1-3-12-35/h4-9,14-15H,1-3,10-13H2,(H,31,32,33)
InChIKeyXVWDKYXWJKYZDT-UHFFFAOYSA-N
XLogP6.17
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.95
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine (CID 10118769) is 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine is Fc1ccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2ccnc(NCCN3CCCCC3)n2)cc1Cl.
What is the InChIKey of 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine?
The InChIKey is XVWDKYXWJKYZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N6/c26-18-14-16(4-6-19(18)27)23-22(21-7-5-17(25(28,29)30)15-36(21)34-23)20-8-9-31-24(33-20)32-10-13-35-11-2-1-3-12-35/h4-9,14-15H,1-3,10-13H2,(H,31,32,33).
What are the key properties of 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine?
4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine has a molecular weight of 518.95 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 10118769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).