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

C22H24BrF2N7O3S2Si — CID 169045044

IUPAC7-bromo-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-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#N)CC1
InChIInChI=1S/C22H24BrF2N7O3S2Si/c1-27-22(5-6-22)32(13-35-9-10-38(2,3)4)37(33,34)14-11-15-17(20-28-29-21(36-20)19(24)25)30-31(8-7-26)18(15)16(23)12-14/h11-12,19H,5-6,8-10,13H2,2-4H3
InChIKeyXZXDGBZKCWHAEG-UHFFFAOYSA-N
MW644.60 g/mol
LogP5.49
Rot. Bonds11

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

7-bromo-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (PubChem CID 169045044) has the molecular formula C22H24BrF2N7O3S2Si and a molecular weight of 644.60 g/mol. Its IUPAC name is 7-bromo-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
PubChem CID169045044
Molecular FormulaC22H24BrF2N7O3S2Si
Molecular Weight644.60 g/mol
Exact Mass643.03
IUPAC Name7-bromo-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-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#N)CC1
InChIInChI=1S/C22H24BrF2N7O3S2Si/c1-27-22(5-6-22)32(13-35-9-10-38(2,3)4)37(33,34)14-11-15-17(20-28-29-21(36-20)19(24)25)30-31(8-7-26)18(15)16(23)12-14/h11-12,19H,5-6,8-10,13H2,2-4H3
InChIKeyXZXDGBZKCWHAEG-UHFFFAOYSA-N
XLogP5.49
TPSA118.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.60
LogP ≤ 55.49
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-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The IUPAC name of 7-bromo-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (CID 169045044) is 7-bromo-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.
What is the SMILES notation for 7-bromo-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The canonical SMILES for 7-bromo-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-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#N)CC1.
What is the InChIKey of 7-bromo-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The InChIKey is XZXDGBZKCWHAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF2N7O3S2Si/c1-27-22(5-6-22)32(13-35-9-10-38(2,3)4)37(33,34)14-11-15-17(20-28-29-21(36-20)19(24)25)30-31(8-7-26)18(15)16(23)12-14/h11-12,19H,5-6,8-10,13H2,2-4H3.
What are the key properties of 7-bromo-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
7-bromo-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide has a molecular weight of 644.60 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is sourced from PubChem (CID 169045044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).