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

C28H27F3N2O3 — CID 71208980

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

(2R)-2-[6-methyl-4-(4-methylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71208980) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is (2R)-2-[6-methyl-4-(4-methylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[6-methyl-4-(4-methylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71208980
• Molecular Formula: C28H27F3N2O3
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.20
• IUPAC Name: (2R)-2-[6-methyl-4-(4-methylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c([C@@H](OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3Cc2cc(F)c(F)c(F)c2)cc1
• InChI: InChI=1S/C28H27F3N2O3/c1-15-6-8-18(9-7-15)23-19-10-11-33(14-17-12-20(29)24(31)21(30)13-17)26(19)32-16(2)22(23)25(27(34)35)36-28(3,4)5/h6-13,25H,14H2,1-5H3,(H,34,35)/t25-/m1/s1
• InChIKey: KJPCIGKBHCPGOJ-RUZDIDTESA-N
• XLogP: 6.73
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[6-methyl-4-(4-methylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71208980) is (2R)-2-[6-methyl-4-(4-methylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2R)-2-[6-methyl-4-(4-methylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c([C@@H](OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3Cc2cc(F)c(F)c(F)c2)cc1.

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

The InChIKey is KJPCIGKBHCPGOJ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H27F3N2O3/c1-15-6-8-18(9-7-15)23-19-10-11-33(14-17-12-20(29)24(31)21(30)13-17)26(19)32-16(2)22(23)25(27(34)35)36-28(3,4)5/h6-13,25H,14H2,1-5H3,(H,34,35)/t25-/m1/s1.

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

(2R)-2-[6-methyl-4-(4-methylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 496.53 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[6-methyl-4-(4-methylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71208980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).