3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane

C35H36N4O3 — CID 161057370

About 3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane

3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane (PubChem CID 161057370) has the molecular formula C35H36N4O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane.

Molecular Properties

• Compound Name: 3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane
• PubChem CID: 161057370
• Molecular Formula: C35H36N4O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.28
• IUPAC Name: 3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane
• SMILES: C.CC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cn4cccc(-c5ccccc5)c4n3)cc2)cc1C#N
• InChI: InChI=1S/C34H32N4O3.CH4/c1-23(2)41-32-15-14-27(20-28(32)21-35)34(40)36-29(16-18-39)19-24-10-12-26(13-11-24)31-22-38-17-6-9-30(33(38)37-31)25-7-4-3-5-8-25;/h3-15,17,20,22-23,29,39H,16,18-19H2,1-2H3,(H,36,40);1H4/t29-;/m1./s1
• InChIKey: UCXVGEXERUDRGA-XXIQNXCHSA-N
• XLogP: 6.69
• TPSA: 99.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane?

The IUPAC name of 3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane (CID 161057370) is 3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane.

What is the SMILES notation for 3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane?

The canonical SMILES for 3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane is C.CC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cn4cccc(-c5ccccc5)c4n3)cc2)cc1C#N.

What is the InChIKey of 3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane?

The InChIKey is UCXVGEXERUDRGA-XXIQNXCHSA-N. The full InChI is InChI=1S/C34H32N4O3.CH4/c1-23(2)41-32-15-14-27(20-28(32)21-35)34(40)36-29(16-18-39)19-24-10-12-26(13-11-24)31-22-38-17-6-9-30(33(38)37-31)25-7-4-3-5-8-25;/h3-15,17,20,22-23,29,39H,16,18-19H2,1-2H3,(H,36,40);1H4/t29-;/m1./s1.

What are the key properties of 3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane?

3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane has a molecular weight of 560.70 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane is sourced from PubChem (CID 161057370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).