benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate

C35H40F2N4O4S — CID 129034305

About benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate

benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate (PubChem CID 129034305) has the molecular formula C35H40F2N4O4S and a molecular weight of 650.79 g/mol. Its IUPAC name is benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate
• PubChem CID: 129034305
• Molecular Formula: C35H40F2N4O4S
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.27
• IUPAC Name: benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[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#CS(C)(C)C)cn12)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C35H40F2N4O4S/c1-7-17-35(3,40-34(43)45-21-25-12-9-8-10-13-25)23-38-33(42)31-24(2)39-32-30(44-22-27-28(36)14-11-15-29(27)37)19-26(20-41(31)32)16-18-46(4,5)6/h8-15,19-20H,7,17,21-23H2,1-6H3,(H,38,42)(H,40,43)
• InChIKey: JINLCQXHXCZPRH-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	6.72
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]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate (CID 129034305) is benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[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]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[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#CS(C)(C)C)cn12)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate?

The InChIKey is JINLCQXHXCZPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2N4O4S/c1-7-17-35(3,40-34(43)45-21-25-12-9-8-10-13-25)23-38-33(42)31-24(2)39-32-30(44-22-27-28(36)14-11-15-29(27)37)19-26(20-41(31)32)16-18-46(4,5)6/h8-15,19-20H,7,17,21-23H2,1-6H3,(H,38,42)(H,40,43).

What are the key properties of benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate?

benzyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate has a molecular weight of 650.79 g/mol, XLogP of 6.72, 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]-2-methyl-6-[2-(trimethyl-λ4-sulfanyl)ethynyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate is sourced from PubChem (CID 129034305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).