2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H32F2N2O4 — CID 78036918

About 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78036918) has the molecular formula C31H32F2N2O4 and a molecular weight of 534.60 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 78036918
• Molecular Formula: C31H32F2N2O4
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.23
• IUPAC Name: 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2)C(C)(C)CO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H32F2N2O4/c1-17-25(27(29(36)37)39-30(2,3)4)26(19-8-10-24-21(14-19)31(5,6)16-38-24)20-11-12-35(28(20)34-17)15-18-7-9-22(32)23(33)13-18/h7-14,27H,15-16H2,1-6H3,(H,36,37)
• InChIKey: BGOZETJNNGAMMJ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78036918) is 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2)C(C)(C)CO3)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is BGOZETJNNGAMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O4/c1-17-25(27(29(36)37)39-30(2,3)4)26(19-8-10-24-21(14-19)31(5,6)16-38-24)20-11-12-35(28(20)34-17)15-18-7-9-22(32)23(33)13-18/h7-14,27H,15-16H2,1-6H3,(H,36,37).

What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 534.60 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78036918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).