methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate

C27H29FN8O4 — CID 175946398

About methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate

methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate (PubChem CID 175946398) has the molecular formula C27H29FN8O4 and a molecular weight of 548.58 g/mol. Its IUPAC name is methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
• PubChem CID: 175946398
• Molecular Formula: C27H29FN8O4
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.23
• IUPAC Name: methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
• SMILES: COC(=O)N1CC(c2noc(-c3cc(F)c(C)c(NC(=O)c4cnc5cc(N6CCN(C)CC6)ccn45)c3)n2)C1
• InChI: InChI=1S/C27H29FN8O4/c1-16-20(28)10-17(26-31-24(32-40-26)18-14-35(15-18)27(38)39-3)11-21(16)30-25(37)22-13-29-23-12-19(4-5-36(22)23)34-8-6-33(2)7-9-34/h4-5,10-13,18H,6-9,14-15H2,1-3H3,(H,30,37)
• InChIKey: MXAUANHXDREUJG-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 121.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate?

The IUPAC name of methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate (CID 175946398) is methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate.

What is the SMILES notation for methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate?

The canonical SMILES for methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate is COC(=O)N1CC(c2noc(-c3cc(F)c(C)c(NC(=O)c4cnc5cc(N6CCN(C)CC6)ccn45)c3)n2)C1.

What is the InChIKey of methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate?

The InChIKey is MXAUANHXDREUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O4/c1-16-20(28)10-17(26-31-24(32-40-26)18-14-35(15-18)27(38)39-3)11-21(16)30-25(37)22-13-29-23-12-19(4-5-36(22)23)34-8-6-33(2)7-9-34/h4-5,10-13,18H,6-9,14-15H2,1-3H3,(H,30,37).

What are the key properties of methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate?

methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate has a molecular weight of 548.58 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[3-fluoro-4-methyl-5-[[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 175946398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).