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

C32H32F2N4O4 — CID 86724699

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

benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-ethynyl-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate (PubChem CID 86724699) has the molecular formula C32H32F2N4O4 and a molecular weight of 574.63 g/mol. Its IUPAC name is benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-ethynyl-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-ethynyl-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate
• PubChem CID: 86724699
• Molecular Formula: C32H32F2N4O4
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.24
• IUPAC Name: benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-ethynyl-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate
• SMILES: C#Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)NCC(C)(CCC)NC(=O)OCc3ccccc3)n2c1
• InChI: InChI=1S/C32H32F2N4O4/c1-5-15-32(4,37-31(40)42-18-23-11-8-7-9-12-23)20-35-30(39)28-21(3)36-29-27(16-22(6-2)17-38(28)29)41-19-24-25(33)13-10-14-26(24)34/h2,7-14,16-17H,5,15,18-20H2,1,3-4H3,(H,35,39)(H,37,40)
• InChIKey: PJOMOWKCCOVKBD-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-ethynyl-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate (CID 86724699) is benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-ethynyl-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-ethynyl-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate is C#Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)NCC(C)(CCC)NC(=O)OCc3ccccc3)n2c1.

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

The InChIKey is PJOMOWKCCOVKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O4/c1-5-15-32(4,37-31(40)42-18-23-11-8-7-9-12-23)20-35-30(39)28-21(3)36-29-27(16-22(6-2)17-38(28)29)41-19-24-25(33)13-10-14-26(24)34/h2,7-14,16-17H,5,15,18-20H2,1,3-4H3,(H,35,39)(H,37,40).

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

benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-ethynyl-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate has a molecular weight of 574.63 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-6-ethynyl-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate is sourced from PubChem (CID 86724699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).