4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid

C22H24N4O3 — CID 95862686

About 4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid

4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 95862686) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
• PubChem CID: 95862686
• Molecular Formula: C22H24N4O3
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.18
• IUPAC Name: 4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
• SMILES: Cn1c(CCC(=O)N2CC[C@H](Cc3ccc(C(=O)O)cc3)C2)nc2cccnc21
• InChI: InChI=1S/C22H24N4O3/c1-25-19(24-18-3-2-11-23-21(18)25)8-9-20(27)26-12-10-16(14-26)13-15-4-6-17(7-5-15)22(28)29/h2-7,11,16H,8-10,12-14H2,1H3,(H,28,29)/t16-/m1/s1
• InChIKey: BXECFUJQJQXYSF-MRXNPFEDSA-N
• XLogP: 2.69
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 95862686) is 4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid is Cn1c(CCC(=O)N2CC[C@H](Cc3ccc(C(=O)O)cc3)C2)nc2cccnc21.

What is the InChIKey of 4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid?

The InChIKey is BXECFUJQJQXYSF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-25-19(24-18-3-2-11-23-21(18)25)8-9-20(27)26-12-10-16(14-26)13-15-4-6-17(7-5-15)22(28)29/h2-7,11,16H,8-10,12-14H2,1H3,(H,28,29)/t16-/m1/s1.

What are the key properties of 4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid?

4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 392.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-1-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95862686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).