3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide

C20H19F3N6O2S3 — CID 168679147

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide
SMILESCc1nc(C)c(Cn2nc(-c3nnc(C(F)F)s3)c3cc(S(=O)(=O)NC4(C)CC4)c(F)cc32)s1
InChIInChI=1S/C20H19F3N6O2S3/c1-9-14(32-10(2)24-9)8-29-13-7-12(21)15(34(30,31)28-20(3)4-5-20)6-11(13)16(27-29)18-25-26-19(33-18)17(22)23/h6-7,17,28H,4-5,8H2,1-3H3
InChIKeyKXFGNZBPGGQEII-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.58
Rot. Bonds7

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide (PubChem CID 168679147) 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]-6-fluoro-N-(1-methylcyclopropyl)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]-6-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide
PubChem CID168679147
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]-6-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide
SMILESCc1nc(C)c(Cn2nc(-c3nnc(C(F)F)s3)c3cc(S(=O)(=O)NC4(C)CC4)c(F)cc32)s1
InChIInChI=1S/C20H19F3N6O2S3/c1-9-14(32-10(2)24-9)8-29-13-7-12(21)15(34(30,31)28-20(3)4-5-20)6-11(13)16(27-29)18-25-26-19(33-18)17(22)23/h6-7,17,28H,4-5,8H2,1-3H3
InChIKeyKXFGNZBPGGQEII-UHFFFAOYSA-N
XLogP4.58
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.58
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]-6-fluoro-N-(1-methylcyclopropyl)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]-6-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide (CID 168679147) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoro-N-(1-methylcyclopropyl)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]-6-fluoro-N-(1-methylcyclopropyl)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]-6-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide is Cc1nc(C)c(Cn2nc(-c3nnc(C(F)F)s3)c3cc(S(=O)(=O)NC4(C)CC4)c(F)cc32)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]-6-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide?
The InChIKey is KXFGNZBPGGQEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2S3/c1-9-14(32-10(2)24-9)8-29-13-7-12(21)15(34(30,31)28-20(3)4-5-20)6-11(13)16(27-29)18-25-26-19(33-18)17(22)23/h6-7,17,28H,4-5,8H2,1-3H3.
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]-6-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide has a molecular weight of 528.61 g/mol, XLogP of 4.58, 7 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]-6-fluoro-N-(1-methylcyclopropyl)indazole-5-sulfonamide is sourced from PubChem (CID 168679147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).