tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C25H31F2N7O5S2 — CID 178142985

About tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 178142985) has the molecular formula C25H31F2N7O5S2 and a molecular weight of 611.70 g/mol. Its IUPAC name is tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 178142985
• Molecular Formula: C25H31F2N7O5S2
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.18
• IUPAC Name: tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: COc1nn(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C)CC3)cc(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)c12
• InChI: InChI=1S/C25H31F2N7O5S2/c1-23(2,3)39-22(35)33-12-25(13-33)10-32(11-25)15-8-14(41(36,37)31-24(4)6-7-24)9-16-17(15)19(38-5)30-34(16)21-29-28-20(40-21)18(26)27/h8-9,18,31H,6-7,10-13H2,1-5H3
• InChIKey: YYQYQRXKPCMJAD-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 131.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 178142985) is tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is COc1nn(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C)CC3)cc(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)c12.

What is the InChIKey of tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is YYQYQRXKPCMJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O5S2/c1-23(2,3)39-22(35)33-12-25(13-33)10-32(11-25)15-8-14(41(36,37)31-24(4)6-7-24)9-16-17(15)19(38-5)30-34(16)21-29-28-20(40-21)18(26)27/h8-9,18,31H,6-7,10-13H2,1-5H3.

What are the key properties of tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 611.70 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 178142985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).