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

C29H29FN4O2 — CID 118647536

IUPAC4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCc1cc(-c2c(-c3ccc(C#N)cc3)cc(OC[C@@H]3CCCN(C)C3)c3cncn23)cc(F)c1CO
InChIInChI=1S/C29H29FN4O2/c1-19-10-23(11-26(30)25(19)16-35)29-24(22-7-5-20(13-31)6-8-22)12-28(27-14-32-18-34(27)29)36-17-21-4-3-9-33(2)15-21/h5-8,10-12,14,18,21,35H,3-4,9,15-17H2,1-2H3/t21-/m1/s1
InChIKeyJQGIGPXLIPONOK-OAQYLSRUSA-N
MW484.58 g/mol
LogP5.20
Rot. Bonds6

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

4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile (PubChem CID 118647536) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-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-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
PubChem CID118647536
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC Name4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCc1cc(-c2c(-c3ccc(C#N)cc3)cc(OC[C@@H]3CCCN(C)C3)c3cncn23)cc(F)c1CO
InChIInChI=1S/C29H29FN4O2/c1-19-10-23(11-26(30)25(19)16-35)29-24(22-7-5-20(13-31)6-8-22)12-28(27-14-32-18-34(27)29)36-17-21-4-3-9-33(2)15-21/h5-8,10-12,14,18,21,35H,3-4,9,15-17H2,1-2H3/t21-/m1/s1
InChIKeyJQGIGPXLIPONOK-OAQYLSRUSA-N
XLogP5.20
TPSA73.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(5,6-dimethyl-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647481
4-[5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647497
4-[5-(5-amino-6-methoxy-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647425
4-[5-(5,6-dimethyl-3-pyridinyl)-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647388
4-[5-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647429
[2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol
CID 134822703
4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647354
4-[8-[(1-ethylpiperidin-3-yl)methoxy]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647477
4-[5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-8-methoxyimidazo[1,5-a]pyridin-6-yl]benzonitrile;1-methylpiperidine
CID 144996951
methyl N-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]methyl]carbamate
CID 154404372
4-[5-[6-(dimethylamino)-3-pyridinyl]-8-methoxyimidazo[1,5-a]pyridin-6-yl]benzonitrile;1-methylpiperidine
CID 144996966
4-[5-(1,2-dimethylbenzimidazol-5-yl)-8-methoxyimidazo[1,5-a]pyridin-6-yl]benzonitrile;1-methylpiperidine
CID 144996910

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-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-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile (CID 118647536) is 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile is Cc1cc(-c2c(-c3ccc(C#N)cc3)cc(OC[C@@H]3CCCN(C)C3)c3cncn23)cc(F)c1CO.
What is the InChIKey of 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The InChIKey is JQGIGPXLIPONOK-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-19-10-23(11-26(30)25(19)16-35)29-24(22-7-5-20(13-31)6-8-22)12-28(27-14-32-18-34(27)29)36-17-21-4-3-9-33(2)15-21/h5-8,10-12,14,18,21,35H,3-4,9,15-17H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile has a molecular weight of 484.58 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118647536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).