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

C21H25BrF2N6O3S2Si — CID 169044843

IUPAC7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILES[C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1
InChIInChI=1S/C21H25BrF2N6O3S2Si/c1-25-21(6-7-21)30(12-33-8-9-36(3,4)5)35(31,32)13-10-14-16(19-26-27-20(34-19)18(23)24)28-29(2)17(14)15(22)11-13/h10-11,18H,6-9,12H2,2-5H3
InChIKeyHDAXWXHSGHMCEN-UHFFFAOYSA-N
MW619.59 g/mol
LogP5.50
Rot. Bonds10

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

7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (PubChem CID 169044843) has the molecular formula C21H25BrF2N6O3S2Si and a molecular weight of 619.59 g/mol. Its IUPAC name is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
PubChem CID169044843
Molecular FormulaC21H25BrF2N6O3S2Si
Molecular Weight619.59 g/mol
Exact Mass618.04
IUPAC Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILES[C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1
InChIInChI=1S/C21H25BrF2N6O3S2Si/c1-25-21(6-7-21)30(12-33-8-9-36(3,4)5)35(31,32)13-10-14-16(19-26-27-20(34-19)18(23)24)28-29(2)17(14)15(22)11-13/h10-11,18H,6-9,12H2,2-5H3
InChIKeyHDAXWXHSGHMCEN-UHFFFAOYSA-N
XLogP5.50
TPSA94.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'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]-N-(1-isocyanocyclopropyl)-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The IUPAC name of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (CID 169044843) is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(2-trimethylsilylethoxymethyl)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-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The canonical SMILES for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is [C-]#[N+]C1(N(COCC[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-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The InChIKey is HDAXWXHSGHMCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF2N6O3S2Si/c1-25-21(6-7-21)30(12-33-8-9-36(3,4)5)35(31,32)13-10-14-16(19-26-27-20(34-19)18(23)24)28-29(2)17(14)15(22)11-13/h10-11,18H,6-9,12H2,2-5H3.
What are the key properties of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide has a molecular weight of 619.59 g/mol, XLogP of 5.50, 10 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]-N-(1-isocyanocyclopropyl)-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is sourced from PubChem (CID 169044843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).