3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one

C22H25FN4O4S2 — CID 158269649

IUPAC3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESNc1cc(S(=O)(=O)C2CC2)c2cnn(C(CC3CCOCC3)C(=O)Cc3ncc(F)s3)c2c1
InChIInChI=1S/C22H25FN4O4S2/c23-21-12-25-22(32-21)10-19(28)18(7-13-3-5-31-6-4-13)27-17-8-14(24)9-20(16(17)11-26-27)33(29,30)15-1-2-15/h8-9,11-13,15,18H,1-7,10,24H2
InChIKeyGIWHNYPEOKPSEP-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.32
Rot. Bonds8

About 3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one

3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (PubChem CID 158269649) has the molecular formula C22H25FN4O4S2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
PubChem CID158269649
Molecular FormulaC22H25FN4O4S2
Molecular Weight492.60 g/mol
Exact Mass492.13
IUPAC Name3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESNc1cc(S(=O)(=O)C2CC2)c2cnn(C(CC3CCOCC3)C(=O)Cc3ncc(F)s3)c2c1
InChIInChI=1S/C22H25FN4O4S2/c23-21-12-25-22(32-21)10-19(28)18(7-13-3-5-31-6-4-13)27-17-8-14(24)9-20(16(17)11-26-27)33(29,30)15-1-2-15/h8-9,11-13,15,18H,1-7,10,24H2
InChIKeyGIWHNYPEOKPSEP-UHFFFAOYSA-N
XLogP3.32
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The IUPAC name of 3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (CID 158269649) is 3-(6-amino-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-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The canonical SMILES for 3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is Nc1cc(S(=O)(=O)C2CC2)c2cnn(C(CC3CCOCC3)C(=O)Cc3ncc(F)s3)c2c1.
What is the InChIKey of 3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The InChIKey is GIWHNYPEOKPSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S2/c23-21-12-25-22(32-21)10-19(28)18(7-13-3-5-31-6-4-13)27-17-8-14(24)9-20(16(17)11-26-27)33(29,30)15-1-2-15/h8-9,11-13,15,18H,1-7,10,24H2.
What are the key properties of 3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one has a molecular weight of 492.60 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 158269649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).