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

C22H20F2N6O3 — CID 166690291

IUPAC4-[(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
SMILESCC1=C(N)[C@H](c2ccc(C#N)cc2C(O)CO)n2c(n[nH]c2=O)N1c1cccc(C(F)F)c1
InChIInChI=1S/C22H20F2N6O3/c1-11-18(26)19(15-6-5-12(9-25)7-16(15)17(32)10-31)30-21(27-28-22(30)33)29(11)14-4-2-3-13(8-14)20(23)24/h2-8,17,19-20,31-32H,10,26H2,1H3,(H,28,33)/t17?,19-/m0/s1
InChIKeyPQKNTVNCSYDGSO-NNBQYGFHSA-N
MW454.44 g/mol
LogP2.34
Rot. Bonds5

About 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

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 (PubChem CID 166690291) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID166690291
Molecular FormulaC22H20F2N6O3
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Name4-[(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
SMILESCC1=C(N)[C@H](c2ccc(C#N)cc2C(O)CO)n2c(n[nH]c2=O)N1c1cccc(C(F)F)c1
InChIInChI=1S/C22H20F2N6O3/c1-11-18(26)19(15-6-5-12(9-25)7-16(15)17(32)10-31)30-21(27-28-22(30)33)29(11)14-4-2-3-13(8-14)20(23)24/h2-8,17,19-20,31-32H,10,26H2,1H3,(H,28,33)/t17?,19-/m0/s1
InChIKeyPQKNTVNCSYDGSO-NNBQYGFHSA-N
XLogP2.34
TPSA144.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 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-[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
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
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
4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile
CID 166690295
(4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
CID 166690425
2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium
CID 122506099
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
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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(N)[C@H](c2ccc(C#N)cc2C(O)CO)n2c(n[nH]c2=O)N1c1cccc(C(F)F)c1.
What is the InChIKey of 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?
The InChIKey is PQKNTVNCSYDGSO-NNBQYGFHSA-N. The full InChI is InChI=1S/C22H20F2N6O3/c1-11-18(26)19(15-6-5-12(9-25)7-16(15)17(32)10-31)30-21(27-28-22(30)33)29(11)14-4-2-3-13(8-14)20(23)24/h2-8,17,19-20,31-32H,10,26H2,1H3,(H,28,33)/t17?,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166690291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).