(3S)-N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxo-1'-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide

C23H23F6N5O6S — CID 166709005

About (3S)-N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxo-1'-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide

(3S)-N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxo-1'-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide (PubChem CID 166709005) has the molecular formula C23H23F6N5O6S and a molecular weight of 611.52 g/mol. Its IUPAC name is (3S)-N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxo-1'-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxo-1'-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide
• PubChem CID: 166709005
• Molecular Formula: C23H23F6N5O6S
• Molecular Weight: 611.52 g/mol
• Exact Mass: 611.13
• IUPAC Name: (3S)-N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxo-1'-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide
• SMILES: CC(NC(=O)C(=O)N1CC[C@@]2(COc3c(cn(C)c3C(=O)Nc3ccc(F)c(C(F)F)c3)S(=O)(=O)N2)C1)C(F)(F)F
• InChI: InChI=1S/C23H23F6N5O6S/c1-11(23(27,28)29)30-20(36)21(37)34-6-5-22(9-34)10-40-17-15(41(38,39)32-22)8-33(2)16(17)19(35)31-12-3-4-14(24)13(7-12)18(25)26/h3-4,7-8,11,18,32H,5-6,9-10H2,1-2H3,(H,30,36)(H,31,35)/t11?,22-/m0/s1
• InChIKey: ZIUZFKWKQUYPJB-QJTUFBQZSA-N
• XLogP: 2.06
• TPSA: 138.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.52
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxo-1'-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide (CID 166709005) is (3S)-N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxo-1'-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide.

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

The canonical SMILES for (3S)-N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxo-1'-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide is CC(NC(=O)C(=O)N1CC[C@@]2(COc3c(cn(C)c3C(=O)Nc3ccc(F)c(C(F)F)c3)S(=O)(=O)N2)C1)C(F)(F)F.

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

The InChIKey is ZIUZFKWKQUYPJB-QJTUFBQZSA-N. The full InChI is InChI=1S/C23H23F6N5O6S/c1-11(23(27,28)29)30-20(36)21(37)34-6-5-22(9-34)10-40-17-15(41(38,39)32-22)8-33(2)16(17)19(35)31-12-3-4-14(24)13(7-12)18(25)26/h3-4,7-8,11,18,32H,5-6,9-10H2,1-2H3,(H,30,36)(H,31,35)/t11?,22-/m0/s1.

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

(3S)-N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxo-1'-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide has a molecular weight of 611.52 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxo-1'-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide is sourced from PubChem (CID 166709005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).