methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate

C28H28ClFN4O5S — CID 25094679

About methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate

methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate (PubChem CID 25094679) has the molecular formula C28H28ClFN4O5S and a molecular weight of 587.07 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate
• PubChem CID: 25094679
• Molecular Formula: C28H28ClFN4O5S
• Molecular Weight: 587.07 g/mol
• Exact Mass: 586.15
• IUPAC Name: methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate
• SMILES: COC(=O)C(NC(=O)c1cccn2c(C(=O)N[C@H](CO)CC(C)C)c(-c3ccsc3)nc12)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H28ClFN4O5S/c1-15(2)11-18(13-35)31-27(37)24-22(17-8-10-40-14-17)32-25-19(5-4-9-34(24)25)26(36)33-23(28(38)39-3)16-6-7-21(30)20(29)12-16/h4-10,12,14-15,18,23,35H,11,13H2,1-3H3,(H,31,37)(H,33,36)/t18-,23?/m0/s1
• InChIKey: DBALHDMNMZWAJG-XNUZUHMRSA-N
• XLogP: 4.64
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.07
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate?

The IUPAC name of methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate (CID 25094679) is methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate is COC(=O)C(NC(=O)c1cccn2c(C(=O)N[C@H](CO)CC(C)C)c(-c3ccsc3)nc12)c1ccc(F)c(Cl)c1.

What is the InChIKey of methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate?

The InChIKey is DBALHDMNMZWAJG-XNUZUHMRSA-N. The full InChI is InChI=1S/C28H28ClFN4O5S/c1-15(2)11-18(13-35)31-27(37)24-22(17-8-10-40-14-17)32-25-19(5-4-9-34(24)25)26(36)33-23(28(38)39-3)16-6-7-21(30)20(29)12-16/h4-10,12,14-15,18,23,35H,11,13H2,1-3H3,(H,31,37)(H,33,36)/t18-,23?/m0/s1.

What are the key properties of methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate?

methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate has a molecular weight of 587.07 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(3-chloro-4-fluorophenyl)-2-[[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]acetate is sourced from PubChem (CID 25094679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).