3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C31H28N6O3S — CID 59588694

About 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588694) has the molecular formula C31H28N6O3S and a molecular weight of 564.67 g/mol. Its IUPAC name is 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• PubChem CID: 59588694
• Molecular Formula: C31H28N6O3S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.19
• IUPAC Name: 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• SMILES: CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(-n4ncc5ccccc54)cc3)cccn12
• InChI: InChI=1S/C31H28N6O3S/c1-2-23(18-38)34-31(40)28-27(22-13-15-41-19-22)35-29-25(7-5-14-36(28)29)30(39)32-16-20-9-11-24(12-10-20)37-26-8-4-3-6-21(26)17-33-37/h3-15,17,19,23,38H,2,16,18H2,1H3,(H,32,39)(H,34,40)/t23-/m0/s1
• InChIKey: SEZJATSOSITXOH-QHCPKHFHSA-N
• XLogP: 4.83
• TPSA: 113.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The IUPAC name of 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588694) is 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

What is the SMILES notation for 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The canonical SMILES for 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(-n4ncc5ccccc54)cc3)cccn12.

What is the InChIKey of 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The InChIKey is SEZJATSOSITXOH-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H28N6O3S/c1-2-23(18-38)34-31(40)28-27(22-13-15-41-19-22)35-29-25(7-5-14-36(28)29)30(39)32-16-20-9-11-24(12-10-20)37-26-8-4-3-6-21(26)17-33-37/h3-15,17,19,23,38H,2,16,18H2,1H3,(H,32,39)(H,34,40)/t23-/m0/s1.

What are the key properties of 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 564.67 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[(4-indazol-1-ylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).