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

C26H20FN5O3S — CID 170556384

IUPAC1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-phenylurea
SMILESCS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5ccccc5)c4)c3c2)c1
InChIInChI=1S/C26H20FN5O3S/c1-36(34,35)22-9-5-6-16(12-22)18-13-23-24(31-32-25(23)28-15-18)17-10-19(27)14-21(11-17)30-26(33)29-20-7-3-2-4-8-20/h2-15H,1H3,(H,28,31,32)(H2,29,30,33)
InChIKeyAXFFZRCCJSTDOP-UHFFFAOYSA-N
MW501.54 g/mol
LogP5.48
Rot. Bonds5

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

1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-phenylurea (PubChem CID 170556384) has the molecular formula C26H20FN5O3S and a molecular weight of 501.54 g/mol. Its IUPAC name is 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-phenylurea
PubChem CID170556384
Molecular FormulaC26H20FN5O3S
Molecular Weight501.54 g/mol
Exact Mass501.13
IUPAC Name1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-phenylurea
SMILESCS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5ccccc5)c4)c3c2)c1
InChIInChI=1S/C26H20FN5O3S/c1-36(34,35)22-9-5-6-16(12-22)18-13-23-24(31-32-25(23)28-15-18)17-10-19(27)14-21(11-17)30-26(33)29-20-7-3-2-4-8-20/h2-15H,1H3,(H,28,31,32)(H2,29,30,33)
InChIKeyAXFFZRCCJSTDOP-UHFFFAOYSA-N
XLogP5.48
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-phenylurea?
The IUPAC name of 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-phenylurea (CID 170556384) is 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-phenylurea is CS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5ccccc5)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-phenylurea?
The InChIKey is AXFFZRCCJSTDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O3S/c1-36(34,35)22-9-5-6-16(12-22)18-13-23-24(31-32-25(23)28-15-18)17-10-19(27)14-21(11-17)30-26(33)29-20-7-3-2-4-8-20/h2-15H,1H3,(H,28,31,32)(H2,29,30,33).
What are the key properties of 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-phenylurea?
1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-phenylurea has a molecular weight of 501.54 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-phenylurea is sourced from PubChem (CID 170556384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).