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

C24H31F2N7O3S2 — CID 168679156

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
SMILESCCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C)CC3)cc(N3CCN(C(=O)C(C)C)CC3)c21
InChIInChI=1S/C24H31F2N7O3S2/c1-5-33-19-16(18(29-33)21-27-28-22(37-21)20(25)26)12-15(38(35,36)30-24(4)6-7-24)13-17(19)31-8-10-32(11-9-31)23(34)14(2)3/h12-14,20,30H,5-11H2,1-4H3
InChIKeyUXMJLXSRQKGKTG-UHFFFAOYSA-N
MW567.69 g/mol
LogP3.65
Rot. Bonds8

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

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (PubChem CID 168679156) has the molecular formula C24H31F2N7O3S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
PubChem CID168679156
Molecular FormulaC24H31F2N7O3S2
Molecular Weight567.69 g/mol
Exact Mass567.19
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
SMILESCCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C)CC3)cc(N3CCN(C(=O)C(C)C)CC3)c21
InChIInChI=1S/C24H31F2N7O3S2/c1-5-33-19-16(18(29-33)21-27-28-22(37-21)20(25)26)12-15(38(35,36)30-24(4)6-7-24)13-17(19)31-8-10-32(11-9-31)23(34)14(2)3/h12-14,20,30H,5-11H2,1-4H3
InChIKeyUXMJLXSRQKGKTG-UHFFFAOYSA-N
XLogP3.65
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (CID 168679156) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is CCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C)CC3)cc(N3CCN(C(=O)C(C)C)CC3)c21.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
The InChIKey is UXMJLXSRQKGKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N7O3S2/c1-5-33-19-16(18(29-33)21-27-28-22(37-21)20(25)26)12-15(38(35,36)30-24(4)6-7-24)13-17(19)31-8-10-32(11-9-31)23(34)14(2)3/h12-14,20,30H,5-11H2,1-4H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide has a molecular weight of 567.69 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).