N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide

C22H21F6N5O5S — CID 166713089

About N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide

N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide (PubChem CID 166713089) has the molecular formula C22H21F6N5O5S and a molecular weight of 581.50 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide
• PubChem CID: 166713089
• Molecular Formula: C22H21F6N5O5S
• Molecular Weight: 581.50 g/mol
• Exact Mass: 581.12
• IUPAC Name: N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide
• SMILES: C[C@@H](NC(=O)C(=O)N1CC2(COc3c(cn(C)c3C(=O)Nc3ccc(F)c(C(F)F)c3)S(=O)N2)C1)C(F)(F)F
• InChI: InChI=1S/C22H21F6N5O5S/c1-10(22(26,27)28)29-19(35)20(36)33-7-21(8-33)9-38-16-14(39(37)31-21)6-32(2)15(16)18(34)30-11-3-4-13(23)12(5-11)17(24)25/h3-6,10,17,31H,7-9H2,1-2H3,(H,29,35)(H,30,34)/t10-,39?/m1/s1
• InChIKey: VGIWWVYDNPDJCU-JIZNIFSOSA-N
• XLogP: 2.01
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide (CID 166713089) is N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide is C[C@@H](NC(=O)C(=O)N1CC2(COc3c(cn(C)c3C(=O)Nc3ccc(F)c(C(F)F)c3)S(=O)N2)C1)C(F)(F)F.

What is the InChIKey of N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide?

The InChIKey is VGIWWVYDNPDJCU-JIZNIFSOSA-N. The full InChI is InChI=1S/C22H21F6N5O5S/c1-10(22(26,27)28)29-19(35)20(36)33-7-21(8-33)9-38-16-14(39(37)31-21)6-32(2)15(16)18(34)30-11-3-4-13(23)12(5-11)17(24)25/h3-6,10,17,31H,7-9H2,1-2H3,(H,29,35)(H,30,34)/t10-,39?/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide?

N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide has a molecular weight of 581.50 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide is sourced from PubChem (CID 166713089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).