5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine

C35H40F2N4O — CID 167047508

About 5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine

5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 167047508) has the molecular formula C35H40F2N4O and a molecular weight of 570.73 g/mol. Its IUPAC name is 5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 167047508
• Molecular Formula: C35H40F2N4O
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.32
• IUPAC Name: 5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine
• SMILES: Cc1c(Oc2cnc3[nH]ccc3c2)cc(N2CCC3(CC2)CC(N2CCCC2c2ccccc2C(C)C)C3)c(F)c1F
• InChI: InChI=1S/C35H40F2N4O/c1-22(2)27-7-4-5-8-28(27)29-9-6-14-41(29)25-19-35(20-25)11-15-40(16-12-35)30-18-31(23(3)32(36)33(30)37)42-26-17-24-10-13-38-34(24)39-21-26/h4-5,7-8,10,13,17-18,21-22,25,29H,6,9,11-12,14-16,19-20H2,1-3H3,(H,38,39)
• InChIKey: ZUVTZZQKZAXHFL-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 44.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine (CID 167047508) is 5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine is Cc1c(Oc2cnc3[nH]ccc3c2)cc(N2CCC3(CC2)CC(N2CCCC2c2ccccc2C(C)C)C3)c(F)c1F.

What is the InChIKey of 5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is ZUVTZZQKZAXHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2N4O/c1-22(2)27-7-4-5-8-28(27)29-9-6-14-41(29)25-19-35(20-25)11-15-40(16-12-35)30-18-31(23(3)32(36)33(30)37)42-26-17-24-10-13-38-34(24)39-21-26/h4-5,7-8,10,13,17-18,21-22,25,29H,6,9,11-12,14-16,19-20H2,1-3H3,(H,38,39).

What are the key properties of 5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine?

5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 570.73 g/mol, XLogP of 8.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,4-difluoro-2-methyl-5-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 167047508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).