ethane;methyl N-(2,2-dimethoxyethyl)-N-[3-[2-[2-fluoro-6-methyl-4-(2-methylbutanoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]carbamate

C31H44FN3O6 — CID 177064255

About ethane;methyl N-(2,2-dimethoxyethyl)-N-[3-[2-[2-fluoro-6-methyl-4-(2-methylbutanoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]carbamate

ethane;methyl N-(2,2-dimethoxyethyl)-N-[3-[2-[2-fluoro-6-methyl-4-(2-methylbutanoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]carbamate (PubChem CID 177064255) has the molecular formula C31H44FN3O6 and a molecular weight of 573.71 g/mol. Its IUPAC name is ethane;methyl N-(2,2-dimethoxyethyl)-N-[3-[2-[2-fluoro-6-methyl-4-(2-methylbutanoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: ethane;methyl N-(2,2-dimethoxyethyl)-N-[3-[2-[2-fluoro-6-methyl-4-(2-methylbutanoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]carbamate
• PubChem CID: 177064255
• Molecular Formula: C31H44FN3O6
• Molecular Weight: 573.71 g/mol
• Exact Mass: 573.32
• IUPAC Name: ethane;methyl N-(2,2-dimethoxyethyl)-N-[3-[2-[2-fluoro-6-methyl-4-(2-methylbutanoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]carbamate
• SMILES: CC.CCC(C)C(=O)c1cc(C)c(-c2nc3cc(C)ccn3c2CC(O)CN(CC(OC)OC)C(=O)OC)c(F)c1
• InChI: InChI=1S/C29H38FN3O6.C2H6/c1-8-18(3)28(35)20-12-19(4)26(22(30)13-20)27-23(33-10-9-17(2)11-24(33)31-27)14-21(34)15-32(29(36)39-7)16-25(37-5)38-6;1-2/h9-13,18,21,25,34H,8,14-16H2,1-7H3;1-2H3
• InChIKey: RVAXZAYXBCHCAK-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.71
LogP ≤ 5	5.60
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 ethane;methyl N-(2,2-dimethoxyethyl)-N-[3-[2-[2-fluoro-6-methyl-4-(2-methylbutanoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]carbamate?

The IUPAC name of ethane;methyl N-(2,2-dimethoxyethyl)-N-[3-[2-[2-fluoro-6-methyl-4-(2-methylbutanoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]carbamate (CID 177064255) is ethane;methyl N-(2,2-dimethoxyethyl)-N-[3-[2-[2-fluoro-6-methyl-4-(2-methylbutanoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]carbamate.

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

The canonical SMILES for ethane;methyl N-(2,2-dimethoxyethyl)-N-[3-[2-[2-fluoro-6-methyl-4-(2-methylbutanoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]carbamate is CC.CCC(C)C(=O)c1cc(C)c(-c2nc3cc(C)ccn3c2CC(O)CN(CC(OC)OC)C(=O)OC)c(F)c1.

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

The InChIKey is RVAXZAYXBCHCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O6.C2H6/c1-8-18(3)28(35)20-12-19(4)26(22(30)13-20)27-23(33-10-9-17(2)11-24(33)31-27)14-21(34)15-32(29(36)39-7)16-25(37-5)38-6;1-2/h9-13,18,21,25,34H,8,14-16H2,1-7H3;1-2H3.

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

ethane;methyl N-(2,2-dimethoxyethyl)-N-[3-[2-[2-fluoro-6-methyl-4-(2-methylbutanoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]carbamate has a molecular weight of 573.71 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl N-(2,2-dimethoxyethyl)-N-[3-[2-[2-fluoro-6-methyl-4-(2-methylbutanoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 177064255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).