(2S)-2-[4-(4-chlorophenyl)-1,6-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H28ClN5O3 — CID 118457165

About (2S)-2-[4-(4-chlorophenyl)-1,6-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4-chlorophenyl)-1,6-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118457165) has the molecular formula C29H28ClN5O3 and a molecular weight of 530.03 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-1,6-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[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-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118457165
• Molecular Formula: C29H28ClN5O3
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.19
• IUPAC Name: (2S)-2-[4-(4-chlorophenyl)-1,6-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(cc(-c3cnc(-c4cccnc4)[nH]3)n2C)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H28ClN5O3/c1-16-23(25(28(36)37)38-29(2,3)4)24(17-8-10-19(30)11-9-17)20-13-22(35(5)27(20)33-16)21-15-32-26(34-21)18-7-6-12-31-14-18/h6-15,25H,1-5H3,(H,32,34)(H,36,37)/t25-/m0/s1
• InChIKey: CPBMOVBPCHVMPA-VWLOTQADSA-N
• XLogP: 6.60
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1,6-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[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-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118457165) is (2S)-2-[4-(4-chlorophenyl)-1,6-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[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-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[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-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3cnc(-c4cccnc4)[nH]3)n2C)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-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is CPBMOVBPCHVMPA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28ClN5O3/c1-16-23(25(28(36)37)38-29(2,3)4)24(17-8-10-19(30)11-9-17)20-13-22(35(5)27(20)33-16)21-15-32-26(34-21)18-7-6-12-31-14-18/h6-15,25H,1-5H3,(H,32,34)(H,36,37)/t25-/m0/s1.

What are the key properties of (2S)-2-[4-(4-chlorophenyl)-1,6-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4-chlorophenyl)-1,6-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 530.03 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4-chlorophenyl)-1,6-dimethyl-2-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118457165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).