methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate

C27H25F2N3O5 — CID 118321164

About methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate

methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate (PubChem CID 118321164) has the molecular formula C27H25F2N3O5 and a molecular weight of 509.51 g/mol. Its IUPAC name is methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate
• PubChem CID: 118321164
• Molecular Formula: C27H25F2N3O5
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.18
• IUPAC Name: methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate
• SMILES: COC(=O)c1cccc([C@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)c1
• InChI: InChI=1S/C27H25F2N3O5/c1-16-23(25(34)31-27(2,15-33)18-8-4-7-17(13-18)26(35)36-3)32-12-6-11-22(24(32)30-16)37-14-19-20(28)9-5-10-21(19)29/h4-13,33H,14-15H2,1-3H3,(H,31,34)/t27-/m0/s1
• InChIKey: STTXWHUJHNXFPZ-MHZLTWQESA-N
• XLogP: 3.92
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate?

The IUPAC name of methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate (CID 118321164) is methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate.

What is the SMILES notation for methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate?

The canonical SMILES for methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate is COC(=O)c1cccc([C@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)c1.

What is the InChIKey of methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate?

The InChIKey is STTXWHUJHNXFPZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H25F2N3O5/c1-16-23(25(34)31-27(2,15-33)18-8-4-7-17(13-18)26(35)36-3)32-12-6-11-22(24(32)30-16)37-14-19-20(28)9-5-10-21(19)29/h4-13,33H,14-15H2,1-3H3,(H,31,34)/t27-/m0/s1.

What are the key properties of methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate?

methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate has a molecular weight of 509.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2R)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-1-hydroxypropan-2-yl]benzoate is sourced from PubChem (CID 118321164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).