methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate

C28H36FN3O6 — CID 177064295

About methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate

methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate (PubChem CID 177064295) has the molecular formula C28H36FN3O6 and a molecular weight of 529.61 g/mol. Its IUPAC name is methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate
• PubChem CID: 177064295
• Molecular Formula: C28H36FN3O6
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.26
• IUPAC Name: methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate
• SMILES: CCCC(=O)c1cc(C)c(-c2nc3cc(C)ccn3c2C[C@H](O)CN(CC(OC)OC)C(=O)OC)c(F)c1
• InChI: InChI=1S/C28H36FN3O6/c1-7-8-23(34)19-12-18(3)26(21(29)13-19)27-22(32-10-9-17(2)11-24(32)30-27)14-20(33)15-31(28(35)38-6)16-25(36-4)37-5/h9-13,20,25,33H,7-8,14-16H2,1-6H3/t20-/m0/s1
• InChIKey: YROZSUHRPDNXMW-FQEVSTJZSA-N
• XLogP: 4.33
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate?

The IUPAC name of methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate (CID 177064295) is methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate.

What is the SMILES notation for methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate?

The canonical SMILES for methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate is CCCC(=O)c1cc(C)c(-c2nc3cc(C)ccn3c2C[C@H](O)CN(CC(OC)OC)C(=O)OC)c(F)c1.

What is the InChIKey of methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate?

The InChIKey is YROZSUHRPDNXMW-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H36FN3O6/c1-7-8-23(34)19-12-18(3)26(21(29)13-19)27-22(32-10-9-17(2)11-24(32)30-27)14-20(33)15-31(28(35)38-6)16-25(36-4)37-5/h9-13,20,25,33H,7-8,14-16H2,1-6H3/t20-/m0/s1.

What are the key properties of methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate?

methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate has a molecular weight of 529.61 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]-N-(2,2-dimethoxyethyl)carbamate is sourced from PubChem (CID 177064295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).