1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide

C25H31F2N7O3S2 — CID 168679155

IUPAC1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
SMILESCC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C4CC4)c23)CC1
InChIInChI=1S/C25H31F2N7O3S2/c1-14(2)24(35)33-10-8-32(9-11-33)18-13-16(39(36,37)31-25(3)6-7-25)12-17-19(22-28-29-23(38-22)21(26)27)30-34(20(17)18)15-4-5-15/h12-15,21,31H,4-11H2,1-3H3
InChIKeyLDBCJXQERCOPQZ-UHFFFAOYSA-N
MW579.70 g/mol
LogP3.96
Rot. Bonds8

About 1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide

1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (PubChem CID 168679155) has the molecular formula C25H31F2N7O3S2 and a molecular weight of 579.70 g/mol. Its IUPAC name is 1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.

Molecular Properties

Compound Name1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
PubChem CID168679155
Molecular FormulaC25H31F2N7O3S2
Molecular Weight579.70 g/mol
Exact Mass579.19
IUPAC Name1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
SMILESCC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C4CC4)c23)CC1
InChIInChI=1S/C25H31F2N7O3S2/c1-14(2)24(35)33-10-8-32(9-11-33)18-13-16(39(36,37)31-25(3)6-7-25)12-17-19(22-28-29-23(38-22)21(26)27)30-34(20(17)18)15-4-5-15/h12-15,21,31H,4-11H2,1-3H3
InChIKeyLDBCJXQERCOPQZ-UHFFFAOYSA-N
XLogP3.96
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
The IUPAC name of 1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (CID 168679155) is 1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.
What is the SMILES notation for 1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
The canonical SMILES for 1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C4CC4)c23)CC1.
What is the InChIKey of 1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
The InChIKey is LDBCJXQERCOPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O3S2/c1-14(2)24(35)33-10-8-32(9-11-33)18-13-16(39(36,37)31-25(3)6-7-25)12-17-19(22-28-29-23(38-22)21(26)27)30-34(20(17)18)15-4-5-15/h12-15,21,31H,4-11H2,1-3H3.
What are the key properties of 1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide has a molecular weight of 579.70 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).