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

C22H24BrF5N6O3S2Si — CID 169045151

IUPAC7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-(2,2,2-trifluoroethyl)-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)nn3CC(F)(F)F)CC1
InChIInChI=1S/C22H24BrF5N6O3S2Si/c1-29-21(5-6-21)34(12-37-7-8-40(2,3)4)39(35,36)13-9-14-16(19-30-31-20(38-19)18(24)25)32-33(11-22(26,27)28)17(14)15(23)10-13/h9-10,18H,5-8,11-12H2,2-4H3
InChIKeyNRSYBSOWKNFTGU-UHFFFAOYSA-N
MW687.59 g/mol
LogP6.53
Rot. Bonds11

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

7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-(2,2,2-trifluoroethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (PubChem CID 169045151) has the molecular formula C22H24BrF5N6O3S2Si and a molecular weight of 687.59 g/mol. Its IUPAC name is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-(2,2,2-trifluoroethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-(2,2,2-trifluoroethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
PubChem CID169045151
Molecular FormulaC22H24BrF5N6O3S2Si
Molecular Weight687.59 g/mol
Exact Mass686.02
IUPAC Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-(2,2,2-trifluoroethyl)-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)nn3CC(F)(F)F)CC1
InChIInChI=1S/C22H24BrF5N6O3S2Si/c1-29-21(5-6-21)34(12-37-7-8-40(2,3)4)39(35,36)13-9-14-16(19-30-31-20(38-19)18(24)25)32-33(11-22(26,27)28)17(14)15(23)10-13/h9-10,18H,5-8,11-12H2,2-4H3
InChIKeyNRSYBSOWKNFTGU-UHFFFAOYSA-N
XLogP6.53
TPSA94.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.59
LogP ≤ 56.53
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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (CID 169045151) is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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)nn3CC(F)(F)F)CC1.
What is the InChIKey of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-(2,2,2-trifluoroethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The InChIKey is NRSYBSOWKNFTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF5N6O3S2Si/c1-29-21(5-6-21)34(12-37-7-8-40(2,3)4)39(35,36)13-9-14-16(19-30-31-20(38-19)18(24)25)32-33(11-22(26,27)28)17(14)15(23)10-13/h9-10,18H,5-8,11-12H2,2-4H3.
What are the key properties of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-(2,2,2-trifluoroethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-(2,2,2-trifluoroethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide has a molecular weight of 687.59 g/mol, XLogP of 6.53, 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]-N-(1-isocyanocyclopropyl)-1-(2,2,2-trifluoroethyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is sourced from PubChem (CID 169045151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).