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

C30H31FN4O2 — CID 118647359

IUPAC4-[5-[3-fluoro-4-(1-hydroxyethyl)-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)c1C(C)O
InChIInChI=1S/C30H31FN4O2/c1-19-11-24(12-26(31)29(19)20(2)36)30-25(23-8-6-21(14-32)7-9-23)13-28(27-15-33-18-35(27)30)37-17-22-5-4-10-34(3)16-22/h6-9,11-13,15,18,20,22,36H,4-5,10,16-17H2,1-3H3/t20?,22-/m1/s1
InChIKeyKKUDBRASMSHMNH-LWMIZPGFSA-N
MW498.60 g/mol
LogP5.76
Rot. Bonds6

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

4-[5-[3-fluoro-4-(1-hydroxyethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile (PubChem CID 118647359) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 4-[5-[3-fluoro-4-(1-hydroxyethyl)-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-(1-hydroxyethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
PubChem CID118647359
Molecular FormulaC30H31FN4O2
Molecular Weight498.60 g/mol
Exact Mass498.24
IUPAC Name4-[5-[3-fluoro-4-(1-hydroxyethyl)-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)c1C(C)O
InChIInChI=1S/C30H31FN4O2/c1-19-11-24(12-26(31)29(19)20(2)36)30-25(23-8-6-21(14-32)7-9-23)13-28(27-15-33-18-35(27)30)37-17-22-5-4-10-34(3)16-22/h6-9,11-13,15,18,20,22,36H,4-5,10,16-17H2,1-3H3/t20?,22-/m1/s1
InChIKeyKKUDBRASMSHMNH-LWMIZPGFSA-N
XLogP5.76
TPSA73.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-fluoro-4-(1-hydroxyethyl)-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-(1-hydroxyethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile (CID 118647359) is 4-[5-[3-fluoro-4-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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)c1C(C)O.
What is the InChIKey of 4-[5-[3-fluoro-4-(1-hydroxyethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The InChIKey is KKUDBRASMSHMNH-LWMIZPGFSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-19-11-24(12-26(31)29(19)20(2)36)30-25(23-8-6-21(14-32)7-9-23)13-28(27-15-33-18-35(27)30)37-17-22-5-4-10-34(3)16-22/h6-9,11-13,15,18,20,22,36H,4-5,10,16-17H2,1-3H3/t20?,22-/m1/s1.
What are the key properties of 4-[5-[3-fluoro-4-(1-hydroxyethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
4-[5-[3-fluoro-4-(1-hydroxyethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile has a molecular weight of 498.60 g/mol, XLogP of 5.76, 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-(1-hydroxyethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118647359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).