benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid

C28H25F5N4O4 — CID 129068714

About benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid

benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid (PubChem CID 129068714) has the molecular formula C28H25F5N4O4 and a molecular weight of 576.52 g/mol. Its IUPAC name is benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid
• PubChem CID: 129068714
• Molecular Formula: C28H25F5N4O4
• Molecular Weight: 576.52 g/mol
• Exact Mass: 576.18
• IUPAC Name: benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid
• SMILES: Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NCC(CC(F)(F)F)N(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C28H25F5N4O4/c1-17-24(36-12-6-11-23(25(36)35-17)41-16-20-21(29)9-5-10-22(20)30)26(38)34-14-19(13-28(31,32)33)37(27(39)40)15-18-7-3-2-4-8-18/h2-12,19H,13-16H2,1H3,(H,34,38)(H,39,40)
• InChIKey: ZSPVLQPMONQCSF-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid?

The IUPAC name of benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid (CID 129068714) is benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid.

What is the SMILES notation for benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid?

The canonical SMILES for benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid is Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NCC(CC(F)(F)F)N(Cc1ccccc1)C(=O)O.

What is the InChIKey of benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid?

The InChIKey is ZSPVLQPMONQCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N4O4/c1-17-24(36-12-6-11-23(25(36)35-17)41-16-20-21(29)9-5-10-22(20)30)26(38)34-14-19(13-28(31,32)33)37(27(39)40)15-18-7-3-2-4-8-18/h2-12,19H,13-16H2,1H3,(H,34,38)(H,39,40).

What are the key properties of benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid?

benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid has a molecular weight of 576.52 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutan-2-yl]carbamic acid is sourced from PubChem (CID 129068714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).