8-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C21H17F3N6O2 — CID 121433010

IUPAC8-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(OC(F)F)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H17F3N6O2/c1-11-6-18(32-20(23)24)25-7-13(11)15-9-27-21(30-10-28-29-19(15)30)26-8-14-12-4-5-31-17(12)3-2-16(14)22/h2-3,6-7,9-10,20H,4-5,8H2,1H3,(H,26,27)
InChIKeyFCAXPENQAZDWCQ-UHFFFAOYSA-N
MW442.40 g/mol
LogP3.78
Rot. Bonds6

About 8-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121433010) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 8-[6-(difluoromethoxy)-4-methyl-3-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-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121433010
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name8-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(OC(F)F)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H17F3N6O2/c1-11-6-18(32-20(23)24)25-7-13(11)15-9-27-21(30-10-28-29-19(15)30)26-8-14-12-4-5-31-17(12)3-2-16(14)22/h2-3,6-7,9-10,20H,4-5,8H2,1H3,(H,26,27)
InChIKeyFCAXPENQAZDWCQ-UHFFFAOYSA-N
XLogP3.78
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(difluoromethoxy)-4-methyl-3-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-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121433010) is 8-[6-(difluoromethoxy)-4-methyl-3-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-[6-(difluoromethoxy)-4-methyl-3-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-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cc(OC(F)F)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 8-[6-(difluoromethoxy)-4-methyl-3-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 FCAXPENQAZDWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-11-6-18(32-20(23)24)25-7-13(11)15-9-27-21(30-10-28-29-19(15)30)26-8-14-12-4-5-31-17(12)3-2-16(14)22/h2-3,6-7,9-10,20H,4-5,8H2,1H3,(H,26,27).
What are the key properties of 8-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-[6-(difluoromethoxy)-4-methyl-3-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 442.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(difluoromethoxy)-4-methyl-3-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 121433010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).