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

C25H17F4N5 — CID 10226653

IUPACN-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
SMILESFc1ccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2ccnc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C25H17F4N5/c26-19-9-6-17(7-10-19)23-22(21-11-8-18(25(27,28)29)15-34(21)33-23)20-12-13-30-24(32-20)31-14-16-4-2-1-3-5-16/h1-13,15H,14H2,(H,30,31,32)
InChIKeySEMBVWHBLWGRJV-UHFFFAOYSA-N
MW463.44 g/mol
LogP6.23
Rot. Bonds5

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

N-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 10226653) has the molecular formula C25H17F4N5 and a molecular weight of 463.44 g/mol. Its IUPAC name is N-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
PubChem CID10226653
Molecular FormulaC25H17F4N5
Molecular Weight463.44 g/mol
Exact Mass463.14
IUPAC NameN-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
SMILESFc1ccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2ccnc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C25H17F4N5/c26-19-9-6-17(7-10-19)23-22(21-11-8-18(25(27,28)29)15-34(21)33-23)20-12-13-30-24(32-20)31-14-16-4-2-1-3-5-16/h1-13,15H,14H2,(H,30,31,32)
InChIKeySEMBVWHBLWGRJV-UHFFFAOYSA-N
XLogP6.23
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine (CID 10226653) is N-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine is Fc1ccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2ccnc(NCc3ccccc3)n2)cc1.
What is the InChIKey of N-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is SEMBVWHBLWGRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N5/c26-19-9-6-17(7-10-19)23-22(21-11-8-18(25(27,28)29)15-34(21)33-23)20-12-13-30-24(32-20)31-14-16-4-2-1-3-5-16/h1-13,15H,14H2,(H,30,31,32).
What are the key properties of N-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine?
N-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 463.44 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 10226653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).