4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

C30H28N4O3 — CID 90426593

About 4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 90426593) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• PubChem CID: 90426593
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: 4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)c[nH]c2c1[C@@H](c1ccccn1)C1CCCC1
• InChI: InChI=1S/C30H28N4O3/c1-17-25(18(2)37-34-17)23-16-32-28-22(19-10-12-21(13-11-19)30(35)36)15-33-29(28)27(23)26(20-7-3-4-8-20)24-9-5-6-14-31-24/h5-6,9-16,20,26,33H,3-4,7-8H2,1-2H3,(H,35,36)/t26-/m1/s1
• InChIKey: VGCFFOXHPCYKSS-AREMUKBSSA-N
• XLogP: 6.92
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The IUPAC name of 4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 90426593) is 4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

What is the SMILES notation for 4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The canonical SMILES for 4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)c[nH]c2c1[C@@H](c1ccccn1)C1CCCC1.

What is the InChIKey of 4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The InChIKey is VGCFFOXHPCYKSS-AREMUKBSSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-17-25(18(2)37-34-17)23-16-32-28-22(19-10-12-21(13-11-19)30(35)36)15-33-29(28)27(23)26(20-7-3-4-8-20)24-9-5-6-14-31-24/h5-6,9-16,20,26,33H,3-4,7-8H2,1-2H3,(H,35,36)/t26-/m1/s1.

What are the key properties of 4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 492.58 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(S)-cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 90426593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).