benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate

C30H32F2N4O5 — CID 118403120

About benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate

benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate (PubChem CID 118403120) has the molecular formula C30H32F2N4O5 and a molecular weight of 566.61 g/mol. Its IUPAC name is benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate
• PubChem CID: 118403120
• Molecular Formula: C30H32F2N4O5
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.23
• IUPAC Name: benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate
• SMILES: CCC(C)(CNC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(CO)cn12)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H32F2N4O5/c1-4-30(3,35-29(39)41-16-20-9-6-5-7-10-20)18-33-28(38)26-19(2)34-27-25(13-21(15-37)14-36(26)27)40-17-22-23(31)11-8-12-24(22)32/h5-14,37H,4,15-18H2,1-3H3,(H,33,38)(H,35,39)
• InChIKey: QHJSZUBMCQOMOL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 114.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate (CID 118403120) is benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate is CCC(C)(CNC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(CO)cn12)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate?

The InChIKey is QHJSZUBMCQOMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O5/c1-4-30(3,35-29(39)41-16-20-9-6-5-7-10-20)18-33-28(38)26-19(2)34-27-25(13-21(15-37)14-36(26)27)40-17-22-23(31)11-8-12-24(22)32/h5-14,37H,4,15-18H2,1-3H3,(H,33,38)(H,35,39).

What are the key properties of benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate?

benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate has a molecular weight of 566.61 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 118403120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).