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

C21H25BrF2N6O3S2Si — CID 169045096

IUPAC7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILESCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)N(COCC[Si](C)(C)C)C3(C#N)CC3)cc(Br)c21
InChIInChI=1S/C21H25BrF2N6O3S2Si/c1-29-17-14(16(28-29)19-26-27-20(34-19)18(23)24)9-13(10-15(17)22)35(31,32)30(21(11-25)5-6-21)12-33-7-8-36(2,3)4/h9-10,18H,5-8,12H2,1-4H3
InChIKeyMERGNODXSDWCTO-UHFFFAOYSA-N
MW619.59 g/mol
LogP5.15
Rot. Bonds10

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

7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (PubChem CID 169045096) has the molecular formula C21H25BrF2N6O3S2Si and a molecular weight of 619.59 g/mol. Its IUPAC name is 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
PubChem CID169045096
Molecular FormulaC21H25BrF2N6O3S2Si
Molecular Weight619.59 g/mol
Exact Mass618.04
IUPAC Name7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILESCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)N(COCC[Si](C)(C)C)C3(C#N)CC3)cc(Br)c21
InChIInChI=1S/C21H25BrF2N6O3S2Si/c1-29-17-14(16(28-29)19-26-27-20(34-19)18(23)24)9-13(10-15(17)22)35(31,32)30(21(11-25)5-6-21)12-33-7-8-36(2,3)4/h9-10,18H,5-8,12H2,1-4H3
InChIKeyMERGNODXSDWCTO-UHFFFAOYSA-N
XLogP5.15
TPSA114.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The IUPAC name of 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (CID 169045096) is 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.
What is the SMILES notation for 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The canonical SMILES for 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)N(COCC[Si](C)(C)C)C3(C#N)CC3)cc(Br)c21.
What is the InChIKey of 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The InChIKey is MERGNODXSDWCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF2N6O3S2Si/c1-29-17-14(16(28-29)19-26-27-20(34-19)18(23)24)9-13(10-15(17)22)35(31,32)30(21(11-25)5-6-21)12-33-7-8-36(2,3)4/h9-10,18H,5-8,12H2,1-4H3.
What are the key properties of 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide has a molecular weight of 619.59 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is sourced from PubChem (CID 169045096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).