7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide

C20H23BrF2N6O3S2Si — CID 169044903

IUPAC7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide
SMILESC[Si](C)(C)CCOCN(C1(C#N)CC1)S(=O)(=O)c1cc(Br)c2n[nH]c(-c3nnc(C(F)F)s3)c2c1
InChIInChI=1S/C20H23BrF2N6O3S2Si/c1-35(2,3)7-6-32-11-29(20(10-24)4-5-20)34(30,31)12-8-13-15(14(21)9-12)25-26-16(13)18-27-28-19(33-18)17(22)23/h8-9,17H,4-7,11H2,1-3H3,(H,25,26)
InChIKeyZOWLWFYEQNFZHA-UHFFFAOYSA-N
MW605.56 g/mol
LogP5.14
Rot. Bonds10

About 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide

7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide (PubChem CID 169044903) has the molecular formula C20H23BrF2N6O3S2Si and a molecular weight of 605.56 g/mol. Its IUPAC name is 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide
PubChem CID169044903
Molecular FormulaC20H23BrF2N6O3S2Si
Molecular Weight605.56 g/mol
Exact Mass604.02
IUPAC Name7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide
SMILESC[Si](C)(C)CCOCN(C1(C#N)CC1)S(=O)(=O)c1cc(Br)c2n[nH]c(-c3nnc(C(F)F)s3)c2c1
InChIInChI=1S/C20H23BrF2N6O3S2Si/c1-35(2,3)7-6-32-11-29(20(10-24)4-5-20)34(30,31)12-8-13-15(14(21)9-12)25-26-16(13)18-27-28-19(33-18)17(22)23/h8-9,17H,4-7,11H2,1-3H3,(H,25,26)
InChIKeyZOWLWFYEQNFZHA-UHFFFAOYSA-N
XLogP5.14
TPSA124.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide?
The IUPAC name of 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide (CID 169044903) is 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide.
What is the SMILES notation for 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide?
The canonical SMILES for 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide is C[Si](C)(C)CCOCN(C1(C#N)CC1)S(=O)(=O)c1cc(Br)c2n[nH]c(-c3nnc(C(F)F)s3)c2c1.
What is the InChIKey of 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide?
The InChIKey is ZOWLWFYEQNFZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF2N6O3S2Si/c1-35(2,3)7-6-32-11-29(20(10-24)4-5-20)34(30,31)12-8-13-15(14(21)9-12)25-26-16(13)18-27-28-19(33-18)17(22)23/h8-9,17H,4-7,11H2,1-3H3,(H,25,26).
What are the key properties of 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide?
7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide has a molecular weight of 605.56 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide is sourced from PubChem (CID 169044903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).