2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

C33H38FN5O3 — CID 67008910

IUPAC2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2nc(C)nn12
InChIInChI=1S/C33H38FN5O3/c1-5-8-30-28(17-23-12-11-22(18-29(23)34)27-10-7-6-9-24(27)19-35)31(40)38(32-36-21(2)37-39(30)32)25-13-15-26(16-14-25)42-20-33(3,4)41/h6-7,9-12,18,25-26,41H,5,8,13-17,20H2,1-4H3
InChIKeyQMNKTBBQBDNSEN-UHFFFAOYSA-N
MW571.70 g/mol
LogP5.69
Rot. Bonds9

About 2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67008910) has the molecular formula C33H38FN5O3 and a molecular weight of 571.70 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID67008910
Molecular FormulaC33H38FN5O3
Molecular Weight571.70 g/mol
Exact Mass571.30
IUPAC Name2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2nc(C)nn12
InChIInChI=1S/C33H38FN5O3/c1-5-8-30-28(17-23-12-11-22(18-29(23)34)27-10-7-6-9-24(27)19-35)31(40)38(32-36-21(2)37-39(30)32)25-13-15-26(16-14-25)42-20-33(3,4)41/h6-7,9-12,18,25-26,41H,5,8,13-17,20H2,1-4H3
InChIKeyQMNKTBBQBDNSEN-UHFFFAOYSA-N
XLogP5.69
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile 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 2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67008910) is 2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2nc(C)nn12.
What is the InChIKey of 2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is QMNKTBBQBDNSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O3/c1-5-8-30-28(17-23-12-11-22(18-29(23)34)27-10-7-6-9-24(27)19-35)31(40)38(32-36-21(2)37-39(30)32)25-13-15-26(16-14-25)42-20-33(3,4)41/h6-7,9-12,18,25-26,41H,5,8,13-17,20H2,1-4H3.
What are the key properties of 2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 571.70 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67008910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).