1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea

C24H19F3N8O2 — CID 58032580

IUPAC1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)NCCO)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C24H19F3N8O2/c1-14-19(29-2)20(16-8-6-15(13-28)7-9-16)35-23(32-21(33-35)31-22(37)30-10-11-36)34(14)18-5-3-4-17(12-18)24(25,26)27/h3-9,12,20,36H,10-11H2,1H3,(H2,30,31,33,37)/t20-/m1/s1
InChIKeyGYUMBOGOUDLGQJ-HXUWFJFHSA-N
MW508.46 g/mol
LogP4.17
Rot. Bonds5

About 1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea

1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea (PubChem CID 58032580) has the molecular formula C24H19F3N8O2 and a molecular weight of 508.46 g/mol. Its IUPAC name is 1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea
PubChem CID58032580
Molecular FormulaC24H19F3N8O2
Molecular Weight508.46 g/mol
Exact Mass508.16
IUPAC Name1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)NCCO)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C24H19F3N8O2/c1-14-19(29-2)20(16-8-6-15(13-28)7-9-16)35-23(32-21(33-35)31-22(37)30-10-11-36)34(14)18-5-3-4-17(12-18)24(25,26)27/h3-9,12,20,36H,10-11H2,1H3,(H2,30,31,33,37)/t20-/m1/s1
InChIKeyGYUMBOGOUDLGQJ-HXUWFJFHSA-N
XLogP4.17
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea (CID 58032580) is 1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)NCCO)nn2[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of 1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea?
The InChIKey is GYUMBOGOUDLGQJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H19F3N8O2/c1-14-19(29-2)20(16-8-6-15(13-28)7-9-16)35-23(32-21(33-35)31-22(37)30-10-11-36)34(14)18-5-3-4-17(12-18)24(25,26)27/h3-9,12,20,36H,10-11H2,1H3,(H2,30,31,33,37)/t20-/m1/s1.
What are the key properties of 1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea?
1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea has a molecular weight of 508.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 58032580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).