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

C29H30F2N2O4 — CID 71209147

About 2-[1-[(2,3-difluoro-6-methoxyphenyl)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-difluoro-6-methoxyphenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209147) has the molecular formula C29H30F2N2O4 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[1-[(2,3-difluoro-6-methoxyphenyl)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-difluoro-6-methoxyphenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71209147
• Molecular Formula: C29H30F2N2O4
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.22
• IUPAC Name: 2-[1-[(2,3-difluoro-6-methoxyphenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1ccc(F)c(F)c1Cn1ccc2c(-c3ccc(C)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)nc21
• InChI: InChI=1S/C29H30F2N2O4/c1-16-7-9-18(10-8-16)24-19-13-14-33(15-20-22(36-6)12-11-21(30)25(20)31)27(19)32-17(2)23(24)26(28(34)35)37-29(3,4)5/h7-14,26H,15H2,1-6H3,(H,34,35)
• InChIKey: UUBOEQCIZFOBEU-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3-difluoro-6-methoxyphenyl)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-difluoro-6-methoxyphenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209147) is 2-[1-[(2,3-difluoro-6-methoxyphenyl)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-difluoro-6-methoxyphenyl)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-difluoro-6-methoxyphenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(F)c(F)c1Cn1ccc2c(-c3ccc(C)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)nc21.

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

The InChIKey is UUBOEQCIZFOBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O4/c1-16-7-9-18(10-8-16)24-19-13-14-33(15-20-22(36-6)12-11-21(30)25(20)31)27(19)32-17(2)23(24)26(28(34)35)37-29(3,4)5/h7-14,26H,15H2,1-6H3,(H,34,35).

What are the key properties of 2-[1-[(2,3-difluoro-6-methoxyphenyl)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-difluoro-6-methoxyphenyl)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 508.57 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,3-difluoro-6-methoxyphenyl)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 71209147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).