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

C28H29ClFN3O3 — CID 71576602

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

(2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71576602) has the molecular formula C28H29ClFN3O3 and a molecular weight of 510.01 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71576602
• Molecular Formula: C28H29ClFN3O3
• Molecular Weight: 510.01 g/mol
• Exact Mass: 509.19
• IUPAC Name: (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-3-pyridinyl)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)nc2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H29ClFN3O3/c1-15-17(3)33(14-18-7-12-21(30)31-13-18)26-22(15)24(19-8-10-20(29)11-9-19)23(16(2)32-26)25(27(34)35)36-28(4,5)6/h7-13,25H,14H2,1-6H3,(H,34,35)/t25-/m0/s1
• InChIKey: HEJLQKVIHIOLGD-VWLOTQADSA-N
• XLogP: 6.81
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.01
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71576602) is (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-3-pyridinyl)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 (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-3-pyridinyl)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)nc2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is HEJLQKVIHIOLGD-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29ClFN3O3/c1-15-17(3)33(14-18-7-12-21(30)31-13-18)26-22(15)24(19-8-10-20(29)11-9-19)23(16(2)32-26)25(27(34)35)36-28(4,5)6/h7-13,25H,14H2,1-6H3,(H,34,35)/t25-/m0/s1.

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

(2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 510.01 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71576602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).