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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 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
SMILESCOC(=O)C(NC(=O)c1cccn2c(C(=O)N[C@H](CO)CC(C)C)c(-c3ccsc3)nc12)c1ccc(F)c(Cl)c1
InChIInChI=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
InChIKeyDBALHDMNMZWAJG-XNUZUHMRSA-N
MW587.07 g/mol
LogP4.64
Rot. Bonds10

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 NameMethyl 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 CID25094679
Molecular FormulaC28H28ClFN4O5S
Molecular Weight587.07 g/mol
Exact Mass586.15
IUPAC Namemethyl 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
SMILESCOC(=O)C(NC(=O)c1cccn2c(C(=O)N[C@H](CO)CC(C)C)c(-c3ccsc3)nc12)c1ccc(F)c(Cl)c1
InChIInChI=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
InChIKeyDBALHDMNMZWAJG-XNUZUHMRSA-N
XLogP4.64
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.07
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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).

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