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

C21H19F4N7O — CID 121432904

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC(C)n1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C(F)(F)F)n1
InChIInChI=1S/C21H19F4N7O/c1-11(2)32-9-15(18(30-32)21(23,24)25)14-8-27-20(31-10-28-29-19(14)31)26-7-13-12-5-6-33-17(12)4-3-16(13)22/h3-4,8-11H,5-7H2,1-2H3,(H,26,27)
InChIKeyOJEVEQVEKLNTSJ-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.27
Rot. Bonds5

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-propan-2-yl-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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432904) has the molecular formula C21H19F4N7O and a molecular weight of 461.42 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-propan-2-yl-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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432904
Molecular FormulaC21H19F4N7O
Molecular Weight461.42 g/mol
Exact Mass461.16
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC(C)n1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C(F)(F)F)n1
InChIInChI=1S/C21H19F4N7O/c1-11(2)32-9-15(18(30-32)21(23,24)25)14-8-27-20(31-10-28-29-19(14)31)26-7-13-12-5-6-33-17(12)4-3-16(13)22/h3-4,8-11H,5-7H2,1-2H3,(H,26,27)
InChIKeyOJEVEQVEKLNTSJ-UHFFFAOYSA-N
XLogP4.27
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-[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 N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-propan-2-yl-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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432904) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-propan-2-yl-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-propan-2-yl-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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CC(C)n1cc(-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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is OJEVEQVEKLNTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N7O/c1-11(2)32-9-15(18(30-32)21(23,24)25)14-8-27-20(31-10-28-29-19(14)31)26-7-13-12-5-6-33-17(12)4-3-16(13)22/h3-4,8-11H,5-7H2,1-2H3,(H,26,27).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-propan-2-yl-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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 461.42 g/mol, XLogP of 4.27, 5 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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).