3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one

C21H23FN4O4S2 — CID 160686095

IUPAC3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESO=C(Cc1ncc(F)s1)C(CC1CCOCC1)n1cc2c(S(=O)(=O)C3CC3)cncc2n1
InChIInChI=1S/C21H23FN4O4S2/c22-20-11-24-21(31-20)8-18(27)17(7-13-3-5-30-6-4-13)26-12-15-16(25-26)9-23-10-19(15)32(28,29)14-1-2-14/h9-14,17H,1-8H2
InChIKeyUWQDAYVISFCZAV-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.13
Rot. Bonds8

About 3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one

3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (PubChem CID 160686095) has the molecular formula C21H23FN4O4S2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
PubChem CID160686095
Molecular FormulaC21H23FN4O4S2
Molecular Weight478.57 g/mol
Exact Mass478.11
IUPAC Name3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESO=C(Cc1ncc(F)s1)C(CC1CCOCC1)n1cc2c(S(=O)(=O)C3CC3)cncc2n1
InChIInChI=1S/C21H23FN4O4S2/c22-20-11-24-21(31-20)8-18(27)17(7-13-3-5-30-6-4-13)26-12-15-16(25-26)9-23-10-19(15)32(28,29)14-1-2-14/h9-14,17H,1-8H2
InChIKeyUWQDAYVISFCZAV-UHFFFAOYSA-N
XLogP3.13
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The IUPAC name of 3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (CID 160686095) is 3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one.
What is the SMILES notation for 3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The canonical SMILES for 3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is O=C(Cc1ncc(F)s1)C(CC1CCOCC1)n1cc2c(S(=O)(=O)C3CC3)cncc2n1.
What is the InChIKey of 3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The InChIKey is UWQDAYVISFCZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4S2/c22-20-11-24-21(31-20)8-18(27)17(7-13-3-5-30-6-4-13)26-12-15-16(25-26)9-23-10-19(15)32(28,29)14-1-2-14/h9-14,17H,1-8H2.
What are the key properties of 3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one has a molecular weight of 478.57 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-2-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 160686095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).