2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H30ClFN2O3 — CID 71575976

About 2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71575976) has the molecular formula C29H30ClFN2O3 and a molecular weight of 509.02 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71575976
• Molecular Formula: C29H30ClFN2O3
• Molecular Weight: 509.02 g/mol
• Exact Mass: 508.19
• IUPAC Name: 2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(c(C)c(C)n2Cc2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H30ClFN2O3/c1-16-18(3)33(15-19-7-13-22(31)14-8-19)27-23(16)25(20-9-11-21(30)12-10-20)24(17(2)32-27)26(28(34)35)36-29(4,5)6/h7-14,26H,15H2,1-6H3,(H,34,35)
• InChIKey: RHFVRKNZNXICIA-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.02
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71575976) is 2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2Cc2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

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

The InChIKey is RHFVRKNZNXICIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN2O3/c1-16-18(3)33(15-19-7-13-22(31)14-8-19)27-23(16)25(20-9-11-21(30)12-10-20)24(17(2)32-27)26(28(34)35)36-29(4,5)6/h7-14,26H,15H2,1-6H3,(H,34,35).

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

2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 509.02 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71575976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).