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

C31H32F4N4O4 — CID 86724674

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

benzyl N-[1-[[6-(difluoromethyl)-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate (PubChem CID 86724674) has the molecular formula C31H32F4N4O4 and a molecular weight of 600.61 g/mol. Its IUPAC name is benzyl N-[1-[[6-(difluoromethyl)-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[6-(difluoromethyl)-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate
• PubChem CID: 86724674
• Molecular Formula: C31H32F4N4O4
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.24
• IUPAC Name: benzyl N-[1-[[6-(difluoromethyl)-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate
• SMILES: CCCC(C)(CNC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(C(F)F)cn12)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H32F4N4O4/c1-4-13-31(3,38-30(41)43-16-20-9-6-5-7-10-20)18-36-29(40)26-19(2)37-28-25(14-21(27(34)35)15-39(26)28)42-17-22-23(32)11-8-12-24(22)33/h5-12,14-15,27H,4,13,16-18H2,1-3H3,(H,36,40)(H,38,41)
• InChIKey: XBKMFEKHKQASJQ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl N-[1-[[6-(difluoromethyl)-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate (CID 86724674) is benzyl N-[1-[[6-(difluoromethyl)-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate.

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

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

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

The InChIKey is XBKMFEKHKQASJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N4O4/c1-4-13-31(3,38-30(41)43-16-20-9-6-5-7-10-20)18-36-29(40)26-19(2)37-28-25(14-21(27(34)35)15-39(26)28)42-17-22-23(32)11-8-12-24(22)33/h5-12,14-15,27H,4,13,16-18H2,1-3H3,(H,36,40)(H,38,41).

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

benzyl N-[1-[[6-(difluoromethyl)-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate has a molecular weight of 600.61 g/mol, XLogP of 6.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[6-(difluoromethyl)-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate is sourced from PubChem (CID 86724674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).