1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea

C25H19FN6O3S — CID 170556396

IUPAC1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea
SMILESCS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5ccncc5)c4)c3c2)c1
InChIInChI=1S/C25H19FN6O3S/c1-36(34,35)21-4-2-3-15(11-21)17-12-22-23(31-32-24(22)28-14-17)16-9-18(26)13-20(10-16)30-25(33)29-19-5-7-27-8-6-19/h2-14H,1H3,(H,28,31,32)(H2,27,29,30,33)
InChIKeyLUEXESGBMXYMQL-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.87
Rot. Bonds5

About 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea

1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 170556396) has the molecular formula C25H19FN6O3S and a molecular weight of 502.53 g/mol. Its IUPAC name is 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID170556396
Molecular FormulaC25H19FN6O3S
Molecular Weight502.53 g/mol
Exact Mass502.12
IUPAC Name1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea
SMILESCS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5ccncc5)c4)c3c2)c1
InChIInChI=1S/C25H19FN6O3S/c1-36(34,35)21-4-2-3-15(11-21)17-12-22-23(31-32-24(22)28-14-17)16-9-18(26)13-20(10-16)30-25(33)29-19-5-7-27-8-6-19/h2-14H,1H3,(H,28,31,32)(H2,27,29,30,33)
InChIKeyLUEXESGBMXYMQL-UHFFFAOYSA-N
XLogP4.87
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea (CID 170556396) is 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea is CS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5ccncc5)c4)c3c2)c1.
What is the InChIKey of 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is LUEXESGBMXYMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O3S/c1-36(34,35)21-4-2-3-15(11-21)17-12-22-23(31-32-24(22)28-14-17)16-9-18(26)13-20(10-16)30-25(33)29-19-5-7-27-8-6-19/h2-14H,1H3,(H,28,31,32)(H2,27,29,30,33).
What are the key properties of 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea?
1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 502.53 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 170556396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).