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

C24H19F3N8O2 — CID 46841342

IUPAC1-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2)n2nc(NC(=O)NCCO)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N8O2/c1-14-19(13-29)20(16-7-5-15(12-28)6-8-16)35-23(32-21(33-35)31-22(37)30-9-10-36)34(14)18-4-2-3-17(11-18)24(25,26)27/h2-8,11,20,36H,9-10H2,1H3,(H2,30,31,33,37)/t20-/m1/s1
InChIKeyKPTLMLLDCWHNCV-HXUWFJFHSA-N
MW508.46 g/mol
LogP3.82
Rot. Bonds5

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

1-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea (PubChem CID 46841342) has the molecular formula C24H19F3N8O2 and a molecular weight of 508.46 g/mol. Its IUPAC name is 1-[(7R)-6-cyano-7-(4-cyanophenyl)-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)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea
PubChem CID46841342
Molecular FormulaC24H19F3N8O2
Molecular Weight508.46 g/mol
Exact Mass508.16
IUPAC Name1-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2)n2nc(NC(=O)NCCO)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N8O2/c1-14-19(13-29)20(16-7-5-15(12-28)6-8-16)35-23(32-21(33-35)31-22(37)30-9-10-36)34(14)18-4-2-3-17(11-18)24(25,26)27/h2-8,11,20,36H,9-10H2,1H3,(H2,30,31,33,37)/t20-/m1/s1
InChIKeyKPTLMLLDCWHNCV-HXUWFJFHSA-N
XLogP3.82
TPSA142.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-6-cyano-7-(4-cyanophenyl)-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)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea (CID 46841342) is 1-[(7R)-6-cyano-7-(4-cyanophenyl)-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)-6-cyano-7-(4-cyanophenyl)-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)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)n2nc(NC(=O)NCCO)nc2N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea?
The InChIKey is KPTLMLLDCWHNCV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H19F3N8O2/c1-14-19(13-29)20(16-7-5-15(12-28)6-8-16)35-23(32-21(33-35)31-22(37)30-9-10-36)34(14)18-4-2-3-17(11-18)24(25,26)27/h2-8,11,20,36H,9-10H2,1H3,(H2,30,31,33,37)/t20-/m1/s1.
What are the key properties of 1-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-hydroxyethyl)urea?
1-[(7R)-6-cyano-7-(4-cyanophenyl)-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 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-6-cyano-7-(4-cyanophenyl)-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 46841342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).