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

C22H29BrF3N5O3S2Si — CID 169044807

IUPAC7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILESCCn1nc(-c2nnc(C(F)F)s2)c2c(F)c(S(=O)(=O)N(COCC[Si](C)(C)C)C3(C)CC3)cc(Br)c21
InChIInChI=1S/C22H29BrF3N5O3S2Si/c1-6-30-18-13(23)11-14(16(24)15(18)17(29-30)20-27-28-21(35-20)19(25)26)36(32,33)31(22(2)7-8-22)12-34-9-10-37(3,4)5/h11,19H,6-10,12H2,1-5H3
InChIKeyMJYYORIFXBTKLQ-UHFFFAOYSA-N
MW640.62 g/mol
LogP6.27
Rot. Bonds11

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

7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (PubChem CID 169044807) has the molecular formula C22H29BrF3N5O3S2Si and a molecular weight of 640.62 g/mol. Its IUPAC name is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
PubChem CID169044807
Molecular FormulaC22H29BrF3N5O3S2Si
Molecular Weight640.62 g/mol
Exact Mass639.06
IUPAC Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILESCCn1nc(-c2nnc(C(F)F)s2)c2c(F)c(S(=O)(=O)N(COCC[Si](C)(C)C)C3(C)CC3)cc(Br)c21
InChIInChI=1S/C22H29BrF3N5O3S2Si/c1-6-30-18-13(23)11-14(16(24)15(18)17(29-30)20-27-28-21(35-20)19(25)26)36(32,33)31(22(2)7-8-22)12-34-9-10-37(3,4)5/h11,19H,6-10,12H2,1-5H3
InChIKeyMJYYORIFXBTKLQ-UHFFFAOYSA-N
XLogP6.27
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.62
LogP ≤ 56.27
H-Bond Donors ≤ 50
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-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The IUPAC name of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (CID 169044807) is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.
What is the SMILES notation for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The canonical SMILES for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is CCn1nc(-c2nnc(C(F)F)s2)c2c(F)c(S(=O)(=O)N(COCC[Si](C)(C)C)C3(C)CC3)cc(Br)c21.
What is the InChIKey of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The InChIKey is MJYYORIFXBTKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrF3N5O3S2Si/c1-6-30-18-13(23)11-14(16(24)15(18)17(29-30)20-27-28-21(35-20)19(25)26)36(32,33)31(22(2)7-8-22)12-34-9-10-37(3,4)5/h11,19H,6-10,12H2,1-5H3.
What are the key properties of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide has a molecular weight of 640.62 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is sourced from PubChem (CID 169044807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).