methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C22H20ClF3N4O4 — CID 162375002

About methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 162375002) has the molecular formula C22H20ClF3N4O4 and a molecular weight of 496.87 g/mol. Its IUPAC name is methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 162375002
• Molecular Formula: C22H20ClF3N4O4
• Molecular Weight: 496.87 g/mol
• Exact Mass: 496.11
• IUPAC Name: methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• SMILES: CNC(=O)c1cc(F)c(-c2nc3cc(Cl)ccn3c2C[C@H]2CN(C(=O)OC)CCO2)c(F)c1F
• InChI: InChI=1S/C22H20ClF3N4O4/c1-27-21(31)13-9-14(24)17(19(26)18(13)25)20-15(30-4-3-11(23)7-16(30)28-20)8-12-10-29(5-6-34-12)22(32)33-2/h3-4,7,9,12H,5-6,8,10H2,1-2H3,(H,27,31)/t12-/m0/s1
• InChIKey: JUFSKIUHKINDQZ-LBPRGKRZSA-N
• XLogP: 3.44
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.87
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The IUPAC name of methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 162375002) is methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

What is the SMILES notation for methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The canonical SMILES for methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is CNC(=O)c1cc(F)c(-c2nc3cc(Cl)ccn3c2C[C@H]2CN(C(=O)OC)CCO2)c(F)c1F.

What is the InChIKey of methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The InChIKey is JUFSKIUHKINDQZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20ClF3N4O4/c1-27-21(31)13-9-14(24)17(19(26)18(13)25)20-15(30-4-3-11(23)7-16(30)28-20)8-12-10-29(5-6-34-12)22(32)33-2/h3-4,7,9,12H,5-6,8,10H2,1-2H3,(H,27,31)/t12-/m0/s1.

What are the key properties of methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 496.87 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 162375002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).