methyl (2S)-2-[[7-chloro-2-[2,6-difluoro-4-[(R)-hydroxy(methylamino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C22H23ClF2N4O4 — CID 134185052

About methyl (2S)-2-[[7-chloro-2-[2,6-difluoro-4-[(R)-hydroxy(methylamino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

methyl (2S)-2-[[7-chloro-2-[2,6-difluoro-4-[(R)-hydroxy(methylamino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 134185052) has the molecular formula C22H23ClF2N4O4 and a molecular weight of 480.90 g/mol. Its IUPAC name is methyl (2S)-2-[[7-chloro-2-[2,6-difluoro-4-[(R)-hydroxy(methylamino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[7-chloro-2-[2,6-difluoro-4-[(R)-hydroxy(methylamino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 134185052
• Molecular Formula: C22H23ClF2N4O4
• Molecular Weight: 480.90 g/mol
• Exact Mass: 480.14
• IUPAC Name: methyl (2S)-2-[[7-chloro-2-[2,6-difluoro-4-[(R)-hydroxy(methylamino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• SMILES: CN[C@H](O)c1cc(F)c(-c2nc3cc(Cl)ccn3c2C[C@H]2CN(C(=O)OC)CCO2)c(F)c1
• InChI: InChI=1S/C22H23ClF2N4O4/c1-26-21(30)12-7-15(24)19(16(25)8-12)20-17(29-4-3-13(23)9-18(29)27-20)10-14-11-28(5-6-33-14)22(31)32-2/h3-4,7-9,14,21,26,30H,5-6,10-11H2,1-2H3/t14-,21+/m0/s1
• InChIKey: OVOQNPHCRLLPIY-LHSJRXKWSA-N
• XLogP: 3.15
• TPSA: 88.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.90
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[7-chloro-2-[2,6-difluoro-4-[(R)-hydroxy(methylamino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 134185052) is methyl (2S)-2-[[7-chloro-2-[2,6-difluoro-4-[(R)-hydroxy(methylamino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

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

The canonical SMILES for methyl (2S)-2-[[7-chloro-2-[2,6-difluoro-4-[(R)-hydroxy(methylamino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is CN[C@H](O)c1cc(F)c(-c2nc3cc(Cl)ccn3c2C[C@H]2CN(C(=O)OC)CCO2)c(F)c1.

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

The InChIKey is OVOQNPHCRLLPIY-LHSJRXKWSA-N. The full InChI is InChI=1S/C22H23ClF2N4O4/c1-26-21(30)12-7-15(24)19(16(25)8-12)20-17(29-4-3-13(23)9-18(29)27-20)10-14-11-28(5-6-33-14)22(31)32-2/h3-4,7-9,14,21,26,30H,5-6,10-11H2,1-2H3/t14-,21+/m0/s1.

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

methyl (2S)-2-[[7-chloro-2-[2,6-difluoro-4-[(R)-hydroxy(methylamino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 480.90 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[7-chloro-2-[2,6-difluoro-4-[(R)-hydroxy(methylamino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 134185052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).