8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C21H17F3N6O — CID 121432911

IUPAC8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cnc(C(F)F)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H17F3N6O/c1-11-7-25-17(19(23)24)6-13(11)15-9-27-21(30-10-28-29-20(15)30)26-8-14-12-4-5-31-18(12)3-2-16(14)22/h2-3,6-7,9-10,19H,4-5,8H2,1H3,(H,26,27)
InChIKeyHYRXVAVQIHXVFZ-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.12
Rot. Bonds5

About 8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432911) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432911
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cnc(C(F)F)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H17F3N6O/c1-11-7-25-17(19(23)24)6-13(11)15-9-27-21(30-10-28-29-20(15)30)26-8-14-12-4-5-31-18(12)3-2-16(14)22/h2-3,6-7,9-10,19H,4-5,8H2,1H3,(H,26,27)
InChIKeyHYRXVAVQIHXVFZ-UHFFFAOYSA-N
XLogP4.12
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432911) is 8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cnc(C(F)F)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is HYRXVAVQIHXVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-11-7-25-17(19(23)24)6-13(11)15-9-27-21(30-10-28-29-20(15)30)26-8-14-12-4-5-31-18(12)3-2-16(14)22/h2-3,6-7,9-10,19H,4-5,8H2,1H3,(H,26,27).
What are the key properties of 8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 426.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(difluoromethyl)-5-methyl-4-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).