3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide

C20H19F3N6O2S3 — CID 168679139

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide
SMILESCc1nc(C)c(Cn2nc(-c3nnc(C(F)F)s3)c3cc(S(=O)(=O)NC4(CF)CC4)ccc32)s1
InChIInChI=1S/C20H19F3N6O2S3/c1-10-15(32-11(2)24-10)8-29-14-4-3-12(34(30,31)28-20(9-21)5-6-20)7-13(14)16(27-29)18-25-26-19(33-18)17(22)23/h3-4,7,17,28H,5-6,8-9H2,1-2H3
InChIKeyNQTKYAJLIKRMQU-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.39
Rot. Bonds8

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide (PubChem CID 168679139) has the molecular formula C20H19F3N6O2S3 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide
PubChem CID168679139
Molecular FormulaC20H19F3N6O2S3
Molecular Weight528.61 g/mol
Exact Mass528.07
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide
SMILESCc1nc(C)c(Cn2nc(-c3nnc(C(F)F)s3)c3cc(S(=O)(=O)NC4(CF)CC4)ccc32)s1
InChIInChI=1S/C20H19F3N6O2S3/c1-10-15(32-11(2)24-10)8-29-14-4-3-12(34(30,31)28-20(9-21)5-6-20)7-13(14)16(27-29)18-25-26-19(33-18)17(22)23/h3-4,7,17,28H,5-6,8-9H2,1-2H3
InChIKeyNQTKYAJLIKRMQU-UHFFFAOYSA-N
XLogP4.39
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide (CID 168679139) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide is Cc1nc(C)c(Cn2nc(-c3nnc(C(F)F)s3)c3cc(S(=O)(=O)NC4(CF)CC4)ccc32)s1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide?
The InChIKey is NQTKYAJLIKRMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2S3/c1-10-15(32-11(2)24-10)8-29-14-4-3-12(34(30,31)28-20(9-21)5-6-20)7-13(14)16(27-29)18-25-26-19(33-18)17(22)23/h3-4,7,17,28H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide has a molecular weight of 528.61 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]indazole-5-sulfonamide is sourced from PubChem (CID 168679139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).