(5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C23H17F3N6O3 — CID 118556260

IUPAC(5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2C(O)CO)n2c(n[nH]c2=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N6O3/c1-12-18(10-28)20(16-6-5-13(9-27)7-17(16)19(34)11-33)32-21(29-30-22(32)35)31(12)15-4-2-3-14(8-15)23(24,25)26/h2-8,19-20,33-34H,11H2,1H3,(H,30,35)/t19?,20-/m1/s1
InChIKeyNDJVLXMKFNWGTB-GFOWMXPYSA-N
MW482.42 g/mol
LogP3.03
Rot. Bonds4

About (5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

(5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 118556260) has the molecular formula C23H17F3N6O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is (5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID118556260
Molecular FormulaC23H17F3N6O3
Molecular Weight482.42 g/mol
Exact Mass482.13
IUPAC Name(5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2C(O)CO)n2c(n[nH]c2=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N6O3/c1-12-18(10-28)20(16-6-5-13(9-27)7-17(16)19(34)11-33)32-21(29-30-22(32)35)31(12)15-4-2-3-14(8-15)23(24,25)26/h2-8,19-20,33-34H,11H2,1H3,(H,30,35)/t19?,20-/m1/s1
InChIKeyNDJVLXMKFNWGTB-GFOWMXPYSA-N
XLogP3.03
TPSA141.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile with MolForge

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Related Compounds

5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 118556303
(5R)-5-[2-(2-bromoethyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 118556328
(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 118586356
4-[(5S)-6-amino-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(1,2-dihydroxyethyl)benzonitrile
CID 166690291
5-[4-cyano-2-(2-methylsulfonylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 118556338
4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile
CID 163940464
5-[4-cyano-2-(2-hydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 118556321
methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217380
methyl 5-(2-amino-4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 118556278
methyl (5R)-5-(2-amino-4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 118556277
(5R)-5-[4-cyano-2-(2-methylsulfanylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid
CID 166680219
[(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl] methyl carbonate
CID 122668630

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of (5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 118556260) is (5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2C(O)CO)n2c(n[nH]c2=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is NDJVLXMKFNWGTB-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H17F3N6O3/c1-12-18(10-28)20(16-6-5-13(9-27)7-17(16)19(34)11-33)32-21(29-30-22(32)35)31(12)15-4-2-3-14(8-15)23(24,25)26/h2-8,19-20,33-34H,11H2,1H3,(H,30,35)/t19?,20-/m1/s1.
What are the key properties of (5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
(5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 482.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 118556260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).