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

C26H19F2N5O3S — CID 170556387

IUPAC1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-(2-fluorophenyl)urea
SMILESCS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5ccccc5F)c4)c3c2)c1
InChIInChI=1S/C26H19F2N5O3S/c1-37(35,36)20-6-4-5-15(11-20)17-12-21-24(32-33-25(21)29-14-17)16-9-18(27)13-19(10-16)30-26(34)31-23-8-3-2-7-22(23)28/h2-14H,1H3,(H,29,32,33)(H2,30,31,34)
InChIKeyLZPWJSZFEREKHS-UHFFFAOYSA-N
MW519.53 g/mol
LogP5.62
Rot. Bonds5

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

1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-(2-fluorophenyl)urea (PubChem CID 170556387) has the molecular formula C26H19F2N5O3S and a molecular weight of 519.53 g/mol. Its IUPAC name is 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-(2-fluorophenyl)urea
PubChem CID170556387
Molecular FormulaC26H19F2N5O3S
Molecular Weight519.53 g/mol
Exact Mass519.12
IUPAC Name1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-(2-fluorophenyl)urea
SMILESCS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5ccccc5F)c4)c3c2)c1
InChIInChI=1S/C26H19F2N5O3S/c1-37(35,36)20-6-4-5-15(11-20)17-12-21-24(32-33-25(21)29-14-17)16-9-18(27)13-19(10-16)30-26(34)31-23-8-3-2-7-22(23)28/h2-14H,1H3,(H,29,32,33)(H2,30,31,34)
InChIKeyLZPWJSZFEREKHS-UHFFFAOYSA-N
XLogP5.62
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.62
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-(2-fluorophenyl)urea?
The IUPAC name of 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-(2-fluorophenyl)urea (CID 170556387) is 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-(2-fluorophenyl)urea is CS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5ccccc5F)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-(2-fluorophenyl)urea?
The InChIKey is LZPWJSZFEREKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O3S/c1-37(35,36)20-6-4-5-15(11-20)17-12-21-24(32-33-25(21)29-14-17)16-9-18(27)13-19(10-16)30-26(34)31-23-8-3-2-7-22(23)28/h2-14H,1H3,(H,29,32,33)(H2,30,31,34).
What are the key properties of 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-(2-fluorophenyl)urea?
1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-(2-fluorophenyl)urea has a molecular weight of 519.53 g/mol, XLogP of 5.62, 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-(2-fluorophenyl)urea is sourced from PubChem (CID 170556387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).