methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate

C29H25F3N4O3 — CID 118235666

About methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate

methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate (PubChem CID 118235666) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate
• PubChem CID: 118235666
• Molecular Formula: C29H25F3N4O3
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.19
• IUPAC Name: methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate
• SMILES: COC(=O)C12C=CC(c3ncc(-c4cn5c(Cc6ccccc6OC(F)F)c(C)nc5cc4F)cn3)CC1C2
• InChI: InChI=1S/C29H25F3N4O3/c1-16-23(10-17-5-3-4-6-24(17)39-28(31)32)36-15-21(22(30)11-25(36)35-16)19-13-33-26(34-14-19)18-7-8-29(27(37)38-2)12-20(29)9-18/h3-8,11,13-15,18,20,28H,9-10,12H2,1-2H3
• InChIKey: JXUGNNRPSFRDTG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 78.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate?

The IUPAC name of methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate (CID 118235666) is methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate.

What is the SMILES notation for methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate?

The canonical SMILES for methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate is COC(=O)C12C=CC(c3ncc(-c4cn5c(Cc6ccccc6OC(F)F)c(C)nc5cc4F)cn3)CC1C2.

What is the InChIKey of methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate?

The InChIKey is JXUGNNRPSFRDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c1-16-23(10-17-5-3-4-6-24(17)39-28(31)32)36-15-21(22(30)11-25(36)35-16)19-13-33-26(34-14-19)18-7-8-29(27(37)38-2)12-20(29)9-18/h3-8,11,13-15,18,20,28H,9-10,12H2,1-2H3.

What are the key properties of methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate?

methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate has a molecular weight of 534.54 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]hept-2-ene-1-carboxylate is sourced from PubChem (CID 118235666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).