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

C30H31FN4O2 — CID 118647562

IUPAC4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3cc(C)c(CO)c(F)c3)n3cncc23)C1
InChIInChI=1S/C30H31FN4O2/c1-3-34-10-4-5-22(16-34)18-37-29-13-25(23-8-6-21(14-32)7-9-23)30(35-19-33-15-28(29)35)24-11-20(2)26(17-36)27(31)12-24/h6-9,11-13,15,19,22,36H,3-5,10,16-18H2,1-2H3/t22-/m1/s1
InChIKeyZPTUMXRRGVFLAM-JOCHJYFZSA-N
MW498.60 g/mol
LogP5.59
Rot. Bonds7

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

4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile (PubChem CID 118647562) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile
PubChem CID118647562
Molecular FormulaC30H31FN4O2
Molecular Weight498.60 g/mol
Exact Mass498.24
IUPAC Name4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3cc(C)c(CO)c(F)c3)n3cncc23)C1
InChIInChI=1S/C30H31FN4O2/c1-3-34-10-4-5-22(16-34)18-37-29-13-25(23-8-6-21(14-32)7-9-23)30(35-19-33-15-28(29)35)24-11-20(2)26(17-36)27(31)12-24/h6-9,11-13,15,19,22,36H,3-5,10,16-18H2,1-2H3/t22-/m1/s1
InChIKeyZPTUMXRRGVFLAM-JOCHJYFZSA-N
XLogP5.59
TPSA73.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile (CID 118647562) is 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile is CCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3cc(C)c(CO)c(F)c3)n3cncc23)C1.
What is the InChIKey of 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The InChIKey is ZPTUMXRRGVFLAM-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-3-34-10-4-5-22(16-34)18-37-29-13-25(23-8-6-21(14-32)7-9-23)30(35-19-33-15-28(29)35)24-11-20(2)26(17-36)27(31)12-24/h6-9,11-13,15,19,22,36H,3-5,10,16-18H2,1-2H3/t22-/m1/s1.
What are the key properties of 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile has a molecular weight of 498.60 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118647562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).