7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide

C16H15BrF3N5OS2 — CID 169044906

IUPAC7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide
SMILESCCn1nc(-c2nnc(C(F)F)s2)c2c(F)c(S(=O)NC3(C)CC3)cc(Br)c21
InChIInChI=1S/C16H15BrF3N5OS2/c1-3-25-12-7(17)6-8(28(26)24-16(2)4-5-16)10(18)9(12)11(23-25)14-21-22-15(27-14)13(19)20/h6,13,24H,3-5H2,1-2H3
InChIKeyZZQLGUCJAUHIOR-UHFFFAOYSA-N
MW494.36 g/mol
LogP4.58
Rot. Bonds6

About 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide

7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide (PubChem CID 169044906) has the molecular formula C16H15BrF3N5OS2 and a molecular weight of 494.36 g/mol. Its IUPAC name is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide.

Molecular Properties

Compound Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide
PubChem CID169044906
Molecular FormulaC16H15BrF3N5OS2
Molecular Weight494.36 g/mol
Exact Mass492.99
IUPAC Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide
SMILESCCn1nc(-c2nnc(C(F)F)s2)c2c(F)c(S(=O)NC3(C)CC3)cc(Br)c21
InChIInChI=1S/C16H15BrF3N5OS2/c1-3-25-12-7(17)6-8(28(26)24-16(2)4-5-16)10(18)9(12)11(23-25)14-21-22-15(27-14)13(19)20/h6,13,24H,3-5H2,1-2H3
InChIKeyZZQLGUCJAUHIOR-UHFFFAOYSA-N
XLogP4.58
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide?
The IUPAC name of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide (CID 169044906) is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide.
What is the SMILES notation for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide?
The canonical SMILES for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide is CCn1nc(-c2nnc(C(F)F)s2)c2c(F)c(S(=O)NC3(C)CC3)cc(Br)c21.
What is the InChIKey of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide?
The InChIKey is ZZQLGUCJAUHIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N5OS2/c1-3-25-12-7(17)6-8(28(26)24-16(2)4-5-16)10(18)9(12)11(23-25)14-21-22-15(27-14)13(19)20/h6,13,24H,3-5H2,1-2H3.
What are the key properties of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide?
7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide has a molecular weight of 494.36 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-4-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfinamide is sourced from PubChem (CID 169044906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).