1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one

C26H29ClF3N7O3S3 — CID 178118081

About 1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one

1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one (PubChem CID 178118081) has the molecular formula C26H29ClF3N7O3S3 and a molecular weight of 676.21 g/mol. Its IUPAC name is 1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one.

Molecular Properties

• Compound Name: 1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one
• PubChem CID: 178118081
• Molecular Formula: C26H29ClF3N7O3S3
• Molecular Weight: 676.21 g/mol
• Exact Mass: 675.11
• IUPAC Name: 1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one
• SMILES: CC(=O)C(C)(C)F.[H]N=S(=O)(CCN)c1ccc(-c2cc(SNC3(O)CC3)cn3c(-c4nnc(C(F)F)s4)nc(Cl)c23)cc1
• InChI: InChI=1S/C21H20ClF2N7O2S3.C5H9FO/c22-16-15-14(11-1-3-13(4-2-11)36(26,33)8-7-25)9-12(35-30-21(32)5-6-21)10-31(15)18(27-16)20-29-28-19(34-20)17(23)24;1-4(7)5(2,3)6/h1-4,9-10,17,26,30,32H,5-8,25H2;1-3H3
• InChIKey: ZASZXLBUNSQXAW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 159.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.21
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one?

The IUPAC name of 1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one (CID 178118081) is 1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one.

What is the SMILES notation for 1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one?

The canonical SMILES for 1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one is CC(=O)C(C)(C)F.[H]N=S(=O)(CCN)c1ccc(-c2cc(SNC3(O)CC3)cn3c(-c4nnc(C(F)F)s4)nc(Cl)c23)cc1.

What is the InChIKey of 1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one?

The InChIKey is ZASZXLBUNSQXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N7O2S3.C5H9FO/c22-16-15-14(11-1-3-13(4-2-11)36(26,33)8-7-25)9-12(35-30-21(32)5-6-21)10-31(15)18(27-16)20-29-28-19(34-20)17(23)24;1-4(7)5(2,3)6/h1-4,9-10,17,26,30,32H,5-8,25H2;1-3H3.

What are the key properties of 1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one?

1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one has a molecular weight of 676.21 g/mol, XLogP of 5.88, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[4-(2-aminoethylsulfonimidoyl)phenyl]-1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-6-yl]sulfanylamino]cyclopropan-1-ol;3-fluoro-3-methylbutan-2-one is sourced from PubChem (CID 178118081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).