N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine

C25H22FN7 — CID 54580647

IUPACN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine
SMILESCc1nc(C)n(-c2ccc(Nc3cc(-c4nn(C)cc4-c4ccc(F)cc4)ccn3)cc2)n1
InChIInChI=1S/C25H22FN7/c1-16-28-17(2)33(30-16)22-10-8-21(9-11-22)29-24-14-19(12-13-27-24)25-23(15-32(3)31-25)18-4-6-20(26)7-5-18/h4-15H,1-3H3,(H,27,29)
InChIKeyXAFHGAZOSWMCJO-UHFFFAOYSA-N
MW439.50 g/mol
LogP5.23
Rot. Bonds5

About N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine (PubChem CID 54580647) has the molecular formula C25H22FN7 and a molecular weight of 439.50 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine
PubChem CID54580647
Molecular FormulaC25H22FN7
Molecular Weight439.50 g/mol
Exact Mass439.19
IUPAC NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine
SMILESCc1nc(C)n(-c2ccc(Nc3cc(-c4nn(C)cc4-c4ccc(F)cc4)ccn3)cc2)n1
InChIInChI=1S/C25H22FN7/c1-16-28-17(2)33(30-16)22-10-8-21(9-11-22)29-24-14-19(12-13-27-24)25-23(15-32(3)31-25)18-4-6-20(26)7-5-18/h4-15H,1-3H3,(H,27,29)
InChIKeyXAFHGAZOSWMCJO-UHFFFAOYSA-N
XLogP5.23
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine?
The IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine (CID 54580647) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine.
What is the SMILES notation for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine?
The canonical SMILES for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine is Cc1nc(C)n(-c2ccc(Nc3cc(-c4nn(C)cc4-c4ccc(F)cc4)ccn3)cc2)n1.
What is the InChIKey of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine?
The InChIKey is XAFHGAZOSWMCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7/c1-16-28-17(2)33(30-16)22-10-8-21(9-11-22)29-24-14-19(12-13-27-24)25-23(15-32(3)31-25)18-4-6-20(26)7-5-18/h4-15H,1-3H3,(H,27,29).
What are the key properties of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine?
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine has a molecular weight of 439.50 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 54580647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).