(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine

C52H64Cl2N6O5 — CID 157184967

About (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine

(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine (PubChem CID 157184967) has the molecular formula C52H64Cl2N6O5 and a molecular weight of 924.03 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine
• PubChem CID: 157184967
• Molecular Formula: C52H64Cl2N6O5
• Molecular Weight: 924.03 g/mol
• Exact Mass: 922.43
• IUPAC Name: (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine
• SMILES: COCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc21.Cc1nc2c(c(C)c(C)n2Cc2ccn(C)n2)c(-c2ccc(Cl)cc2)c1[C@@H](C)OC(C)(C)C
• InChI: InChI=1S/C27H33ClN4O.C25H31ClN2O4/c1-16-18(3)32(15-22-13-14-31(8)30-22)26-23(16)25(20-9-11-21(28)12-10-20)24(17(2)29-26)19(4)33-27(5,6)7;1-14-16(3)28(12-13-31-7)23-19(14)21(17-8-10-18(26)11-9-17)20(15(2)27-23)22(24(29)30)32-25(4,5)6/h9-14,19H,15H2,1-8H3;8-11,22H,12-13H2,1-7H3,(H,29,30)/t19-;22-/m10/s1
• InChIKey: AOZYNZNYXYZFFZ-IUOKJMDMSA-N
• XLogP: 12.81
• TPSA: 118.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.03
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine?

The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine (CID 157184967) is (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine.

What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine?

The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine is COCCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc21.Cc1nc2c(c(C)c(C)n2Cc2ccn(C)n2)c(-c2ccc(Cl)cc2)c1[C@@H](C)OC(C)(C)C.

What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine?

The InChIKey is AOZYNZNYXYZFFZ-IUOKJMDMSA-N. The full InChI is InChI=1S/C27H33ClN4O.C25H31ClN2O4/c1-16-18(3)32(15-22-13-14-31(8)30-22)26-23(16)25(20-9-11-21(28)12-10-20)24(17(2)29-26)19(4)33-27(5,6)7;1-14-16(3)28(12-13-31-7)23-19(14)21(17-8-10-18(26)11-9-17)20(15(2)27-23)22(24(29)30)32-25(4,5)6/h9-14,19H,15H2,1-8H3;8-11,22H,12-13H2,1-7H3,(H,29,30)/t19-;22-/m10/s1.

What are the key properties of (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine?

(2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 924.03 g/mol, XLogP of 12.81, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4-chlorophenyl)-1-(2-methoxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;4-(4-chlorophenyl)-2,3,6-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157184967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).