4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C25H20ClFN10 — CID 118216949

IUPAC4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1nn(C)c(-c2ccc(Cl)c(F)c2)c1-c1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)ccn12
InChIInChI=1S/C25H20ClFN10/c1-14-22(23(36(3)34-14)16-4-5-17(26)18(27)12-16)24-33-32-21-13-15(8-11-37(21)24)19-6-9-28-25(30-19)31-20-7-10-29-35(20)2/h4-13H,1-3H3,(H,28,30,31)
InChIKeyHNORWZDKQVYCEA-UHFFFAOYSA-N
MW514.96 g/mol
LogP4.83
Rot. Bonds5

About 4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118216949) has the molecular formula C25H20ClFN10 and a molecular weight of 514.96 g/mol. Its IUPAC name is 4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118216949
Molecular FormulaC25H20ClFN10
Molecular Weight514.96 g/mol
Exact Mass514.15
IUPAC Name4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1nn(C)c(-c2ccc(Cl)c(F)c2)c1-c1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)ccn12
InChIInChI=1S/C25H20ClFN10/c1-14-22(23(36(3)34-14)16-4-5-17(26)18(27)12-16)24-33-32-21-13-15(8-11-37(21)24)19-6-9-28-25(30-19)31-20-7-10-29-35(20)2/h4-13H,1-3H3,(H,28,30,31)
InChIKeyHNORWZDKQVYCEA-UHFFFAOYSA-N
XLogP4.83
TPSA103.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118216949) is 4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cc1nn(C)c(-c2ccc(Cl)c(F)c2)c1-c1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)ccn12.
What is the InChIKey of 4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is HNORWZDKQVYCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN10/c1-14-22(23(36(3)34-14)16-4-5-17(26)18(27)12-16)24-33-32-21-13-15(8-11-37(21)24)19-6-9-28-25(30-19)31-20-7-10-29-35(20)2/h4-13H,1-3H3,(H,28,30,31).
What are the key properties of 4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 514.96 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).