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

C29H31ClFN3O3 — CID 90374333

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

methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-4-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90374333) has the molecular formula C29H31ClFN3O3 and a molecular weight of 524.04 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-4-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-4-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 90374333
• Molecular Formula: C29H31ClFN3O3
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.20
• IUPAC Name: methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-4-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccnc(F)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C29H31ClFN3O3/c1-16-18(3)34(15-19-12-13-32-22(31)14-19)27-23(16)25(20-8-10-21(30)11-9-20)24(17(2)33-27)26(28(35)36-7)37-29(4,5)6/h8-14,26H,15H2,1-7H3
• InChIKey: BBPPLHBCVMSITL-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-4-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90374333) is methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-4-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

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

The canonical SMILES for methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-4-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccnc(F)c2)c1-c1ccc(Cl)cc1.

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

The InChIKey is BBPPLHBCVMSITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN3O3/c1-16-18(3)34(15-19-12-13-32-22(31)14-19)27-23(16)25(20-8-10-21(30)11-9-20)24(17(2)33-27)26(28(35)36-7)37-29(4,5)6/h8-14,26H,15H2,1-7H3.

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

methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-4-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 524.04 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-4-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90374333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).