4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile

C31H33FN4O3 — CID 118647466

IUPAC4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCOCCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3cc(C)c(CO)c(F)c3)n3cncc23)C1
InChIInChI=1S/C31H33FN4O3/c1-21-12-25(13-28(32)27(21)18-37)31-26(24-7-5-22(15-33)6-8-24)14-30(29-16-34-20-36(29)31)39-19-23-4-3-9-35(17-23)10-11-38-2/h5-8,12-14,16,20,23,37H,3-4,9-11,17-19H2,1-2H3/t23-/m1/s1
InChIKeyDBTJLWAEGGJMST-HSZRJFAPSA-N
MW528.63 g/mol
LogP5.22
Rot. Bonds9

About 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile

4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile (PubChem CID 118647466) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
PubChem CID118647466
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Name4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCOCCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3cc(C)c(CO)c(F)c3)n3cncc23)C1
InChIInChI=1S/C31H33FN4O3/c1-21-12-25(13-28(32)27(21)18-37)31-26(24-7-5-22(15-33)6-8-24)14-30(29-16-34-20-36(29)31)39-19-23-4-3-9-35(17-23)10-11-38-2/h5-8,12-14,16,20,23,37H,3-4,9-11,17-19H2,1-2H3/t23-/m1/s1
InChIKeyDBTJLWAEGGJMST-HSZRJFAPSA-N
XLogP5.22
TPSA83.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]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 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile (CID 118647466) is 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile is COCCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3cc(C)c(CO)c(F)c3)n3cncc23)C1.
What is the InChIKey of 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The InChIKey is DBTJLWAEGGJMST-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-21-12-25(13-28(32)27(21)18-37)31-26(24-7-5-22(15-33)6-8-24)14-30(29-16-34-20-36(29)31)39-19-23-4-3-9-35(17-23)10-11-38-2/h5-8,12-14,16,20,23,37H,3-4,9-11,17-19H2,1-2H3/t23-/m1/s1.
What are the key properties of 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile has a molecular weight of 528.63 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118647466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).