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

C19H15F4N7O — CID 121432982

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCn1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C(F)(F)F)n1
InChIInChI=1S/C19H15F4N7O/c1-29-8-13(16(28-29)19(21,22)23)12-7-25-18(30-9-26-27-17(12)30)24-6-11-10-4-5-31-15(10)3-2-14(11)20/h2-3,7-9H,4-6H2,1H3,(H,24,25)
InChIKeyXAFJTQTWRKCBFK-UHFFFAOYSA-N
MW433.37 g/mol
LogP3.23
Rot. Bonds4

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432982) has the molecular formula C19H15F4N7O and a molecular weight of 433.37 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432982
Molecular FormulaC19H15F4N7O
Molecular Weight433.37 g/mol
Exact Mass433.13
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCn1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C(F)(F)F)n1
InChIInChI=1S/C19H15F4N7O/c1-29-8-13(16(28-29)19(21,22)23)12-7-25-18(30-9-26-27-17(12)30)24-6-11-10-4-5-31-15(10)3-2-14(11)20/h2-3,7-9H,4-6H2,1H3,(H,24,25)
InChIKeyXAFJTQTWRKCBFK-UHFFFAOYSA-N
XLogP3.23
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432982) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cn1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C(F)(F)F)n1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is XAFJTQTWRKCBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N7O/c1-29-8-13(16(28-29)19(21,22)23)12-7-25-18(30-9-26-27-17(12)30)24-6-11-10-4-5-31-15(10)3-2-14(11)20/h2-3,7-9H,4-6H2,1H3,(H,24,25).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 433.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).