3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one

C22H23BrFN3O4S2 — CID 159248178

IUPAC3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESO=C(Cc1ncc(F)s1)C(CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)c(Br)ccc21
InChIInChI=1S/C22H23BrFN3O4S2/c23-16-3-4-17-15(22(16)33(29,30)14-1-2-14)11-26-27(17)18(9-13-5-7-31-8-6-13)19(28)10-21-25-12-20(24)32-21/h3-4,11-14,18H,1-2,5-10H2
InChIKeyKUYDNPCMIOOMGT-UHFFFAOYSA-N
MW556.48 g/mol
LogP4.50
Rot. Bonds8

About 3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one

3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (PubChem CID 159248178) has the molecular formula C22H23BrFN3O4S2 and a molecular weight of 556.48 g/mol. Its IUPAC name is 3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
PubChem CID159248178
Molecular FormulaC22H23BrFN3O4S2
Molecular Weight556.48 g/mol
Exact Mass555.03
IUPAC Name3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESO=C(Cc1ncc(F)s1)C(CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)c(Br)ccc21
InChIInChI=1S/C22H23BrFN3O4S2/c23-16-3-4-17-15(22(16)33(29,30)14-1-2-14)11-26-27(17)18(9-13-5-7-31-8-6-13)19(28)10-21-25-12-20(24)32-21/h3-4,11-14,18H,1-2,5-10H2
InChIKeyKUYDNPCMIOOMGT-UHFFFAOYSA-N
XLogP4.50
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The IUPAC name of 3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (CID 159248178) is 3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one.
What is the SMILES notation for 3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The canonical SMILES for 3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is O=C(Cc1ncc(F)s1)C(CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)c(Br)ccc21.
What is the InChIKey of 3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The InChIKey is KUYDNPCMIOOMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O4S2/c23-16-3-4-17-15(22(16)33(29,30)14-1-2-14)11-26-27(17)18(9-13-5-7-31-8-6-13)19(28)10-21-25-12-20(24)32-21/h3-4,11-14,18H,1-2,5-10H2.
What are the key properties of 3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one has a molecular weight of 556.48 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 159248178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).