1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone

C21H24N4O — CID 95110117

About 1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone

1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 95110117) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
• PubChem CID: 95110117
• Molecular Formula: C21H24N4O
• Molecular Weight: 348.45 g/mol
• Exact Mass: 348.20
• IUPAC Name: 1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
• SMILES: CCn1c([C@H]2CCN(C(=O)Cc3cccc(C)c3)C2)nc2cccnc21
• InChI: InChI=1S/C21H24N4O/c1-3-25-20(23-18-8-5-10-22-21(18)25)17-9-11-24(14-17)19(26)13-16-7-4-6-15(2)12-16/h4-8,10,12,17H,3,9,11,13-14H2,1-2H3/t17-/m0/s1
• InChIKey: NGDUWAINNCIXPV-KRWDZBQOSA-N
• XLogP: 3.32
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.45
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone?

The IUPAC name of 1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone (CID 95110117) is 1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone.

What is the SMILES notation for 1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone?

The canonical SMILES for 1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone is CCn1c([C@H]2CCN(C(=O)Cc3cccc(C)c3)C2)nc2cccnc21.

What is the InChIKey of 1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone?

The InChIKey is NGDUWAINNCIXPV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O/c1-3-25-20(23-18-8-5-10-22-21(18)25)17-9-11-24(14-17)19(26)13-16-7-4-6-15(2)12-16/h4-8,10,12,17H,3,9,11,13-14H2,1-2H3/t17-/m0/s1.

What are the key properties of 1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone?

1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 348.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 95110117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).