1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone

C31H38N6O5S — CID 158502417

About 1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (PubChem CID 158502417) has the molecular formula C31H38N6O5S and a molecular weight of 606.75 g/mol. Its IUPAC name is 1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
• PubChem CID: 158502417
• Molecular Formula: C31H38N6O5S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.26
• IUPAC Name: 1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
• SMILES: COCCCn1ccc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3nc(C)n4C3CCCCO3)c(S(C)(=O)=O)c2)n1
• InChI: InChI=1S/C31H38N6O5S/c1-20-32-30-26(18-23(19-27(38)21-8-9-21)33-31(30)37(20)29-7-4-5-16-42-29)34-25-11-10-22(17-28(25)43(3,39)40)24-12-14-36(35-24)13-6-15-41-2/h10-12,14,17-18,21,29H,4-9,13,15-16,19H2,1-3H3,(H,33,34)
• InChIKey: ABYGIMIIFPGAKW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 130.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?

The IUPAC name of 1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (CID 158502417) is 1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?

The canonical SMILES for 1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is COCCCn1ccc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3nc(C)n4C3CCCCO3)c(S(C)(=O)=O)c2)n1.

What is the InChIKey of 1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?

The InChIKey is ABYGIMIIFPGAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O5S/c1-20-32-30-26(18-23(19-27(38)21-8-9-21)33-31(30)37(20)29-7-4-5-16-42-29)34-25-11-10-22(17-28(25)43(3,39)40)24-12-14-36(35-24)13-6-15-41-2/h10-12,14,17-18,21,29H,4-9,13,15-16,19H2,1-3H3,(H,33,34).

What are the key properties of 1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?

1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone has a molecular weight of 606.75 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[7-[4-[1-(3-methoxypropyl)pyrazol-3-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 158502417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).