5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one

C21H21F3N6O3 — CID 146544789

IUPAC5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one
SMILESCC(C1CC1)N1Cc2cc(-c3cnc4c(N)ncnn34)cc(C(O)(CO)C(F)(F)F)c2C1=O
InChIInChI=1S/C21H21F3N6O3/c1-10(11-2-3-11)29-7-13-4-12(15-6-26-18-17(25)27-9-28-30(15)18)5-14(16(13)19(29)32)20(33,8-31)21(22,23)24/h4-6,9-11,31,33H,2-3,7-8H2,1H3,(H2,25,27,28)
InChIKeyVZMDCALWDLYZOV-UHFFFAOYSA-N
MW462.43 g/mol
LogP1.87
Rot. Bonds5

About 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one

5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one (PubChem CID 146544789) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one
PubChem CID146544789
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Name5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one
SMILESCC(C1CC1)N1Cc2cc(-c3cnc4c(N)ncnn34)cc(C(O)(CO)C(F)(F)F)c2C1=O
InChIInChI=1S/C21H21F3N6O3/c1-10(11-2-3-11)29-7-13-4-12(15-6-26-18-17(25)27-9-28-30(15)18)5-14(16(13)19(29)32)20(33,8-31)21(22,23)24/h4-6,9-11,31,33H,2-3,7-8H2,1H3,(H2,25,27,28)
InChIKeyVZMDCALWDLYZOV-UHFFFAOYSA-N
XLogP1.87
TPSA129.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one?
The IUPAC name of 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one (CID 146544789) is 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one is CC(C1CC1)N1Cc2cc(-c3cnc4c(N)ncnn34)cc(C(O)(CO)C(F)(F)F)c2C1=O.
What is the InChIKey of 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one?
The InChIKey is VZMDCALWDLYZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-10(11-2-3-11)29-7-13-4-12(15-6-26-18-17(25)27-9-28-30(15)18)5-14(16(13)19(29)32)20(33,8-31)21(22,23)24/h4-6,9-11,31,33H,2-3,7-8H2,1H3,(H2,25,27,28).
What are the key properties of 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one?
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one has a molecular weight of 462.43 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(1-cyclopropylethyl)-7-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 146544789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).