methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C26H30ClN5O3 — CID 164883236

About methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 164883236) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 164883236
• Molecular Formula: C26H30ClN5O3
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.20
• IUPAC Name: methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(nc(C)n2Cc2cnn(C)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C26H30ClN5O3/c1-15-20(23(25(33)34-7)35-26(3,4)5)21(18-8-10-19(27)11-9-18)22-24(29-15)32(16(2)30-22)14-17-12-28-31(6)13-17/h8-13,23H,14H2,1-7H3/t23-/m0/s1
• InChIKey: QIHKXVNIRPNIID-QHCPKHFHSA-N
• XLogP: 5.18
• TPSA: 84.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 164883236) is methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(nc(C)n2Cc2cnn(C)c2)c1-c1ccc(Cl)cc1.

What is the InChIKey of methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is QIHKXVNIRPNIID-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-15-20(23(25(33)34-7)35-26(3,4)5)21(18-8-10-19(27)11-9-18)22-24(29-15)32(16(2)30-22)14-17-12-28-31(6)13-17/h8-13,23H,14H2,1-7H3/t23-/m0/s1.

What are the key properties of methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 496.01 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 164883236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).