3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one

C22H18FN3O3S — CID 159840003

IUPAC3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
SMILESCc1cc(F)cc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4[nH]ncc4c3)cc2)c1
InChIInChI=1S/C22H18FN3O3S/c1-14-8-18(23)11-20(9-14)30(28,29)19-5-2-15(3-6-19)4-7-21(27)16-10-17-13-25-26-22(17)24-12-16/h2-3,5-6,8-13H,4,7H2,1H3,(H,24,25,26)
InChIKeyNOODAZLTTYVXTQ-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.05
Rot. Bonds6

About 3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one

3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one (PubChem CID 159840003) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
PubChem CID159840003
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
SMILESCc1cc(F)cc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4[nH]ncc4c3)cc2)c1
InChIInChI=1S/C22H18FN3O3S/c1-14-8-18(23)11-20(9-14)30(28,29)19-5-2-15(3-6-19)4-7-21(27)16-10-17-13-25-26-22(17)24-12-16/h2-3,5-6,8-13H,4,7H2,1H3,(H,24,25,26)
InChIKeyNOODAZLTTYVXTQ-UHFFFAOYSA-N
XLogP4.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The IUPAC name of 3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one (CID 159840003) is 3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one is Cc1cc(F)cc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4[nH]ncc4c3)cc2)c1.
What is the InChIKey of 3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The InChIKey is NOODAZLTTYVXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-14-8-18(23)11-20(9-14)30(28,29)19-5-2-15(3-6-19)4-7-21(27)16-10-17-13-25-26-22(17)24-12-16/h2-3,5-6,8-13H,4,7H2,1H3,(H,24,25,26).
What are the key properties of 3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one has a molecular weight of 423.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 159840003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).