tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate

C25H29ClF2N7O4S2+ — CID 176725864

About tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 176725864) has the molecular formula C25H29ClF2N7O4S2+ and a molecular weight of 629.14 g/mol. Its IUPAC name is tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 176725864
• Molecular Formula: C25H29ClF2N7O4S2+
• Molecular Weight: 629.14 g/mol
• Exact Mass: 628.14
• IUPAC Name: tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: CC1(NS(=O)(=O)c2cc([N+]3=CC4CCC(C3)N4C(=O)OC(C)(C)C)c3c(Cl)nc(-c4nnc(C(F)F)s4)n3c2)CC1
• InChI: InChI=1S/C25H29ClF2N7O4S2/c1-24(2,3)39-23(36)35-13-5-6-14(35)11-33(10-13)16-9-15(41(37,38)32-25(4)7-8-25)12-34-17(16)18(26)29-20(34)22-31-30-21(40-22)19(27)28/h9-10,12-14,19,32H,5-8,11H2,1-4H3/q+1
• InChIKey: GEZUNSBVBVQEFJ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.14
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 176725864) is tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC1(NS(=O)(=O)c2cc([N+]3=CC4CCC(C3)N4C(=O)OC(C)(C)C)c3c(Cl)nc(-c4nnc(C(F)F)s4)n3c2)CC1.

What is the InChIKey of tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is GEZUNSBVBVQEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N7O4S2/c1-24(2,3)39-23(36)35-13-5-6-14(35)11-33(10-13)16-9-15(41(37,38)32-25(4)7-8-25)12-34-17(16)18(26)29-20(34)22-31-30-21(40-22)19(27)28/h9-10,12-14,19,32H,5-8,11H2,1-4H3/q+1.

What are the key properties of tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate?

tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 629.14 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 176725864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).