2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H28F2N2O3 — CID 71209012

About 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209012) has the molecular formula C28H28F2N2O3 and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71209012
• Molecular Formula: C28H28F2N2O3
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.21
• IUPAC Name: 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3Cc2cccc(F)c2F)cc1
• InChI: InChI=1S/C28H28F2N2O3/c1-16-9-11-18(12-10-16)23-20-13-14-32(15-19-7-6-8-21(29)24(19)30)26(20)31-17(2)22(23)25(27(33)34)35-28(3,4)5/h6-14,25H,15H2,1-5H3,(H,33,34)
• InChIKey: QGGQTQMLQFMXTF-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209012) is 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3Cc2cccc(F)c2F)cc1.

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

The InChIKey is QGGQTQMLQFMXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O3/c1-16-9-11-18(12-10-16)23-20-13-14-32(15-19-7-6-8-21(29)24(19)30)26(20)31-17(2)22(23)25(27(33)34)35-28(3,4)5/h6-14,25H,15H2,1-5H3,(H,33,34).

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

2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 478.54 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).