4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

C36H40N4O3 — CID 175096086

About 4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (PubChem CID 175096086) has the molecular formula C36H40N4O3 and a molecular weight of 576.74 g/mol. Its IUPAC name is 4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
• PubChem CID: 175096086
• Molecular Formula: C36H40N4O3
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.31
• IUPAC Name: 4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
• SMILES: O=C(O)c1ccc(N2CCC(C3CC(N4CCCC4c4ccccc4C4CC4)C3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C36H40N4O3/c41-36(42)32-10-9-27(21-34(32)43-29-20-25-11-14-37-35(25)38-22-29)39-16-12-23(13-17-39)26-18-28(19-26)40-15-3-6-33(40)31-5-2-1-4-30(31)24-7-8-24/h1-2,4-5,9-11,14,20-24,26,28,33H,3,6-8,12-13,15-19H2,(H,37,38)(H,41,42)
• InChIKey: AOUXBQGMLIPILP-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?

The IUPAC name of 4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (CID 175096086) is 4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

What is the SMILES notation for 4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?

The canonical SMILES for 4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is O=C(O)c1ccc(N2CCC(C3CC(N4CCCC4c4ccccc4C4CC4)C3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?

The InChIKey is AOUXBQGMLIPILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O3/c41-36(42)32-10-9-27(21-34(32)43-29-20-25-11-14-37-35(25)38-22-29)39-16-12-23(13-17-39)26-18-28(19-26)40-15-3-6-33(40)31-5-2-1-4-30(31)24-7-8-24/h1-2,4-5,9-11,14,20-24,26,28,33H,3,6-8,12-13,15-19H2,(H,37,38)(H,41,42).

What are the key properties of 4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?

4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid has a molecular weight of 576.74 g/mol, XLogP of 7.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is sourced from PubChem (CID 175096086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).