7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide

C22H27BrF2N6O2S2Si — CID 169044977

IUPAC7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide
SMILES[C-]#[N+]C1(N(CCCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1
InChIInChI=1S/C22H27BrF2N6O2S2Si/c1-26-22(8-9-22)31(10-6-7-11-36(3,4)5)35(32,33)14-12-15-17(20-27-28-21(34-20)19(24)25)29-30(2)18(15)16(23)13-14/h12-13,19H,6-11H2,2-5H3
InChIKeyBYTFCURCBJDXDR-UHFFFAOYSA-N
MW617.62 g/mol
LogP6.31
Rot. Bonds10

About 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide

7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide (PubChem CID 169044977) has the molecular formula C22H27BrF2N6O2S2Si and a molecular weight of 617.62 g/mol. Its IUPAC name is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide
PubChem CID169044977
Molecular FormulaC22H27BrF2N6O2S2Si
Molecular Weight617.62 g/mol
Exact Mass616.06
IUPAC Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide
SMILES[C-]#[N+]C1(N(CCCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1
InChIInChI=1S/C22H27BrF2N6O2S2Si/c1-26-22(8-9-22)31(10-6-7-11-36(3,4)5)35(32,33)14-12-15-17(20-27-28-21(34-20)19(24)25)29-30(2)18(15)16(23)13-14/h12-13,19H,6-11H2,2-5H3
InChIKeyBYTFCURCBJDXDR-UHFFFAOYSA-N
XLogP6.31
TPSA85.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.62
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide?
The IUPAC name of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide (CID 169044977) is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide.
What is the SMILES notation for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide?
The canonical SMILES for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide is [C-]#[N+]C1(N(CCCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1.
What is the InChIKey of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide?
The InChIKey is BYTFCURCBJDXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrF2N6O2S2Si/c1-26-22(8-9-22)31(10-6-7-11-36(3,4)5)35(32,33)14-12-15-17(20-27-28-21(34-20)19(24)25)29-30(2)18(15)16(23)13-14/h12-13,19H,6-11H2,2-5H3.
What are the key properties of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide?
7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide has a molecular weight of 617.62 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(4-trimethylsilylbutyl)indazole-5-sulfonamide is sourced from PubChem (CID 169044977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).