7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C18H12ClF3N6 — CID 142426971

IUPAC7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(Cl)cc3F)nc(N)n3cnnc23)cc(C(F)F)n1
InChIInChI=1S/C18H12ClF3N6/c1-8-4-9(5-13(25-8)16(21)22)14-15(11-3-2-10(19)6-12(11)20)26-18(23)28-7-24-27-17(14)28/h2-7,16H,1H3,(H2,23,26)
InChIKeyKEZHSCYPPHEAQY-UHFFFAOYSA-N
MW404.78 g/mol
LogP4.47
Rot. Bonds3

About 7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 142426971) has the molecular formula C18H12ClF3N6 and a molecular weight of 404.78 g/mol. Its IUPAC name is 7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID142426971
Molecular FormulaC18H12ClF3N6
Molecular Weight404.78 g/mol
Exact Mass404.08
IUPAC Name7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(Cl)cc3F)nc(N)n3cnnc23)cc(C(F)F)n1
InChIInChI=1S/C18H12ClF3N6/c1-8-4-9(5-13(25-8)16(21)22)14-15(11-3-2-10(19)6-12(11)20)26-18(23)28-7-24-27-17(14)28/h2-7,16H,1H3,(H2,23,26)
InChIKeyKEZHSCYPPHEAQY-UHFFFAOYSA-N
XLogP4.47
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 142426971) is 7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cc(-c2c(-c3ccc(Cl)cc3F)nc(N)n3cnnc23)cc(C(F)F)n1.
What is the InChIKey of 7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is KEZHSCYPPHEAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N6/c1-8-4-9(5-13(25-8)16(21)22)14-15(11-3-2-10(19)6-12(11)20)26-18(23)28-7-24-27-17(14)28/h2-7,16H,1H3,(H2,23,26).
What are the key properties of 7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 404.78 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2-fluorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 142426971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).