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

C23H29BrF2N6O4S2Si — CID 169045107

IUPAC7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-2-(2-methoxyethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILES[C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3nn(CCOC)c(-c4nnc(C(F)F)s4)c3c2)CC1
InChIInChI=1S/C23H29BrF2N6O4S2Si/c1-27-23(6-7-23)32(14-36-10-11-39(3,4)5)38(33,34)15-12-16-18(17(24)13-15)30-31(8-9-35-2)19(16)21-28-29-22(37-21)20(25)26/h12-13,20H,6-11,14H2,2-5H3
InChIKeyNODMHBIWMWPQFH-UHFFFAOYSA-N
MW663.64 g/mol
LogP5.61
Rot. Bonds13

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

7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-2-(2-methoxyethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (PubChem CID 169045107) has the molecular formula C23H29BrF2N6O4S2Si and a molecular weight of 663.64 g/mol. Its IUPAC name is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-2-(2-methoxyethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-2-(2-methoxyethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
PubChem CID169045107
Molecular FormulaC23H29BrF2N6O4S2Si
Molecular Weight663.64 g/mol
Exact Mass662.06
IUPAC Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-2-(2-methoxyethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILES[C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3nn(CCOC)c(-c4nnc(C(F)F)s4)c3c2)CC1
InChIInChI=1S/C23H29BrF2N6O4S2Si/c1-27-23(6-7-23)32(14-36-10-11-39(3,4)5)38(33,34)15-12-16-18(17(24)13-15)30-31(8-9-35-2)19(16)21-28-29-22(37-21)20(25)26/h12-13,20H,6-11,14H2,2-5H3
InChIKeyNODMHBIWMWPQFH-UHFFFAOYSA-N
XLogP5.61
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.64
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-2-(2-methoxyethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The IUPAC name of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-2-(2-methoxyethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (CID 169045107) is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-2-(2-methoxyethyl)-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)-2-(2-methoxyethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The canonical SMILES for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-2-(2-methoxyethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is [C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3nn(CCOC)c(-c4nnc(C(F)F)s4)c3c2)CC1.
What is the InChIKey of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-2-(2-methoxyethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The InChIKey is NODMHBIWMWPQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrF2N6O4S2Si/c1-27-23(6-7-23)32(14-36-10-11-39(3,4)5)38(33,34)15-12-16-18(17(24)13-15)30-31(8-9-35-2)19(16)21-28-29-22(37-21)20(25)26/h12-13,20H,6-11,14H2,2-5H3.
What are the key properties of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-2-(2-methoxyethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-2-(2-methoxyethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide has a molecular weight of 663.64 g/mol, XLogP of 5.61, 13 rotatable bonds, 0 hydrogen bond donors, and 9 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)-2-(2-methoxyethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is sourced from PubChem (CID 169045107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).