[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid

C22H24F2N4O6S — CID 156635936

About [3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid

[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid (PubChem CID 156635936) has the molecular formula C22H24F2N4O6S and a molecular weight of 510.52 g/mol. Its IUPAC name is [3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid.

Molecular Properties

• Compound Name: [3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid
• PubChem CID: 156635936
• Molecular Formula: C22H24F2N4O6S
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.14
• IUPAC Name: [3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid
• SMILES: COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(N(C)S(=O)(=O)O)cc3F)nc3cc(C)ccn23)C1
• InChI: InChI=1S/C22H24F2N4O6S/c1-13-4-5-28-18(11-15-12-27(6-7-34-15)22(29)33-3)21(25-19(28)8-13)20-16(23)9-14(10-17(20)24)26(2)35(30,31)32/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H,30,31,32)/t15-/m0/s1
• InChIKey: HFWKPDIJJOYZNX-HNNXBMFYSA-N
• XLogP: 2.84
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid?

The IUPAC name of [3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid (CID 156635936) is [3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid.

What is the SMILES notation for [3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid?

The canonical SMILES for [3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid is COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(N(C)S(=O)(=O)O)cc3F)nc3cc(C)ccn23)C1.

What is the InChIKey of [3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid?

The InChIKey is HFWKPDIJJOYZNX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24F2N4O6S/c1-13-4-5-28-18(11-15-12-27(6-7-34-15)22(29)33-3)21(25-19(28)8-13)20-16(23)9-14(10-17(20)24)26(2)35(30,31)32/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H,30,31,32)/t15-/m0/s1.

What are the key properties of [3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid?

[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid has a molecular weight of 510.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid is sourced from PubChem (CID 156635936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).