methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C27H30F2N4O4 — CID 154963277

About methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 154963277) has the molecular formula C27H30F2N4O4 and a molecular weight of 512.56 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 154963277
• Molecular Formula: C27H30F2N4O4
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.22
• IUPAC Name: methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• SMILES: COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(NC4CCC(=O)CC4)cc3F)nc3cc(C)ccn23)C1
• InChI: InChI=1S/C27H30F2N4O4/c1-16-7-8-33-23(14-20-15-32(9-10-37-20)27(35)36-2)26(31-24(33)11-16)25-21(28)12-18(13-22(25)29)30-17-3-5-19(34)6-4-17/h7-8,11-13,17,20,30H,3-6,9-10,14-15H2,1-2H3/t20-/m0/s1
• InChIKey: HRXZKQOSOUSOPW-FQEVSTJZSA-N
• XLogP: 4.52
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The IUPAC name of methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 154963277) is methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

What is the SMILES notation for methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The canonical SMILES for methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(NC4CCC(=O)CC4)cc3F)nc3cc(C)ccn23)C1.

What is the InChIKey of methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The InChIKey is HRXZKQOSOUSOPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30F2N4O4/c1-16-7-8-33-23(14-20-15-32(9-10-37-20)27(35)36-2)26(31-24(33)11-16)25-21(28)12-18(13-22(25)29)30-17-3-5-19(34)6-4-17/h7-8,11-13,17,20,30H,3-6,9-10,14-15H2,1-2H3/t20-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 512.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 154963277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).