(2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H38N4O3 — CID 118909494

About (2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118909494) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is (2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118909494
• Molecular Formula: C34H38N4O3
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.29
• IUPAC Name: (2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3cccc(-c4cccc(C#N)c4)c3)cn2c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H38N4O3/c1-22-17-28-36-27(26-12-8-11-25(19-26)24-10-7-9-23(18-24)20-35)21-38(28)31(37-15-13-34(5,6)14-16-37)29(22)30(32(39)40)41-33(2,3)4/h7-12,17-19,21,30H,13-16H2,1-6H3,(H,39,40)/t30-/m0/s1
• InChIKey: BAFIVDJKLBQCHT-PMERELPUSA-N
• XLogP: 7.42
• TPSA: 90.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118909494) is (2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cccc(-c4cccc(C#N)c4)c3)cn2c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is BAFIVDJKLBQCHT-PMERELPUSA-N. The full InChI is InChI=1S/C34H38N4O3/c1-22-17-28-36-27(26-12-8-11-25(19-26)24-10-7-9-23(18-24)20-35)21-38(28)31(37-15-13-34(5,6)14-16-37)29(22)30(32(39)40)41-33(2,3)4/h7-12,17-19,21,30H,13-16H2,1-6H3,(H,39,40)/t30-/m0/s1.

What are the key properties of (2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 550.70 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[3-(3-cyanophenyl)phenyl]-5-(4,4-dimethylpiperidin-1-yl)-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118909494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).