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

C30H31ClF2N2O3 — CID 162734848

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

methyl (2S)-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 162734848) has the molecular formula C30H31ClF2N2O3 and a molecular weight of 541.04 g/mol. Its IUPAC name is methyl (2S)-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 162734848
• Molecular Formula: C30H31ClF2N2O3
• Molecular Weight: 541.04 g/mol
• Exact Mass: 540.20
• IUPAC Name: methyl (2S)-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccc(F)c(F)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C30H31ClF2N2O3/c1-16-18(3)35(15-19-8-13-22(32)23(33)14-19)28-24(16)26(20-9-11-21(31)12-10-20)25(17(2)34-28)27(29(36)37-7)38-30(4,5)6/h8-14,27H,15H2,1-7H3/t27-/m0/s1
• InChIKey: ATHLNHOAXWVIOD-MHZLTWQESA-N
• XLogP: 7.64
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.04
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 162734848) is methyl (2S)-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)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 (2S)-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccc(F)c(F)c2)c1-c1ccc(Cl)cc1.

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

The InChIKey is ATHLNHOAXWVIOD-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31ClF2N2O3/c1-16-18(3)35(15-19-8-13-22(32)23(33)14-19)28-24(16)26(20-9-11-21(31)12-10-20)25(17(2)34-28)27(29(36)37-7)38-30(4,5)6/h8-14,27H,15H2,1-7H3/t27-/m0/s1.

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

methyl (2S)-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 541.04 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 162734848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).