N-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

C25H19F2N7O — CID 25052461

IUPACN-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2nc(-c3cccc(OC(F)F)c3)n[nH]2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H19F2N7O/c1-15-7-8-17(23-32-22(33-34-23)16-4-2-6-19(12-16)35-24(26)27)13-21(15)31-25-29-11-9-20(30-25)18-5-3-10-28-14-18/h2-14,24H,1H3,(H,29,30,31)(H,32,33,34)
InChIKeyBKQYUYXXXAWFAU-UHFFFAOYSA-N
MW471.47 g/mol
LogP5.64
Rot. Bonds7

About N-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

N-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 25052461) has the molecular formula C25H19F2N7O and a molecular weight of 471.47 g/mol. Its IUPAC name is N-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID25052461
Molecular FormulaC25H19F2N7O
Molecular Weight471.47 g/mol
Exact Mass471.16
IUPAC NameN-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2nc(-c3cccc(OC(F)F)c3)n[nH]2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H19F2N7O/c1-15-7-8-17(23-32-22(33-34-23)16-4-2-6-19(12-16)35-24(26)27)13-21(15)31-25-29-11-9-20(30-25)18-5-3-10-28-14-18/h2-14,24H,1H3,(H,29,30,31)(H,32,33,34)
InChIKeyBKQYUYXXXAWFAU-UHFFFAOYSA-N
XLogP5.64
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 25052461) is N-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is Cc1ccc(-c2nc(-c3cccc(OC(F)F)c3)n[nH]2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is BKQYUYXXXAWFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N7O/c1-15-7-8-17(23-32-22(33-34-23)16-4-2-6-19(12-16)35-24(26)27)13-21(15)31-25-29-11-9-20(30-25)18-5-3-10-28-14-18/h2-14,24H,1H3,(H,29,30,31)(H,32,33,34).
What are the key properties of N-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
N-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 471.47 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 25052461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).