2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid

C35H40N4O3 — CID 164900255

About 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid

2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid (PubChem CID 164900255) has the molecular formula C35H40N4O3 and a molecular weight of 568.75 g/mol. Its IUPAC name is 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid
• PubChem CID: 164900255
• Molecular Formula: C35H40N4O3
• Molecular Weight: 568.75 g/mol
• Exact Mass: 568.34
• IUPAC Name: 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid
• SMILES: [2H]C1([2H])CC2(CC(N3CCC[C@H]3c3ccccc3C(C)C)C2)CC([2H])([2H])N1c1ccc(C(=O)O)c(Oc2cnc3[nH]ccc3c2)c1
• InChI: InChI=1S/C35H40N4O3/c1-23(2)28-6-3-4-7-29(28)31-8-5-15-39(31)26-20-35(21-26)12-16-38(17-13-35)25-9-10-30(34(40)41)32(19-25)42-27-18-24-11-14-36-33(24)37-22-27/h3-4,6-7,9-11,14,18-19,22-23,26,31H,5,8,12-13,15-17,20-21H2,1-2H3,(H,36,37)(H,40,41)/t31-/m0/s1/i16D2,17D2
• InChIKey: KWYNXIYNKOCJPK-GEHGISRNSA-N
• XLogP: 7.76
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.75
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid?

The IUPAC name of 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid (CID 164900255) is 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid.

What is the SMILES notation for 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid?

The canonical SMILES for 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid is [2H]C1([2H])CC2(CC(N3CCC[C@H]3c3ccccc3C(C)C)C2)CC([2H])([2H])N1c1ccc(C(=O)O)c(Oc2cnc3[nH]ccc3c2)c1.

What is the InChIKey of 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid?

The InChIKey is KWYNXIYNKOCJPK-GEHGISRNSA-N. The full InChI is InChI=1S/C35H40N4O3/c1-23(2)28-6-3-4-7-29(28)31-8-5-15-39(31)26-20-35(21-26)12-16-38(17-13-35)25-9-10-30(34(40)41)32(19-25)42-27-18-24-11-14-36-33(24)37-22-27/h3-4,6-7,9-11,14,18-19,22-23,26,31H,5,8,12-13,15-17,20-21H2,1-2H3,(H,36,37)(H,40,41)/t31-/m0/s1/i16D2,17D2.

What are the key properties of 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid?

2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid has a molecular weight of 568.75 g/mol, XLogP of 7.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid is sourced from PubChem (CID 164900255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).