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

C21H16F4N6O — CID 121432888

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cnc(C(F)(F)F)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H16F4N6O/c1-11-7-26-18(21(23,24)25)6-13(11)15-9-28-20(31-10-29-30-19(15)31)27-8-14-12-4-5-32-17(12)3-2-16(14)22/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,27,28)
InChIKeyGGUAEXUHPRZDCO-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.20
Rot. Bonds4

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432888) has the molecular formula C21H16F4N6O and a molecular weight of 444.39 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432888
Molecular FormulaC21H16F4N6O
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cnc(C(F)(F)F)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H16F4N6O/c1-11-7-26-18(21(23,24)25)6-13(11)15-9-28-20(31-10-29-30-19(15)31)27-8-14-12-4-5-32-17(12)3-2-16(14)22/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,27,28)
InChIKeyGGUAEXUHPRZDCO-UHFFFAOYSA-N
XLogP4.20
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432888) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cnc(C(F)(F)F)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is GGUAEXUHPRZDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O/c1-11-7-26-18(21(23,24)25)6-13(11)15-9-28-20(31-10-29-30-19(15)31)27-8-14-12-4-5-32-17(12)3-2-16(14)22/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,27,28).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 444.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).