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

C26H19ClFN5O3S — CID 170556382

IUPAC1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea
SMILESCS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5cccc(Cl)c5)c4)c3c2)c1
InChIInChI=1S/C26H19ClFN5O3S/c1-37(35,36)22-7-2-4-15(10-22)17-11-23-24(32-33-25(23)29-14-17)16-8-19(28)13-21(9-16)31-26(34)30-20-6-3-5-18(27)12-20/h2-14H,1H3,(H,29,32,33)(H2,30,31,34)
InChIKeyZBEVDTSULXEXMQ-UHFFFAOYSA-N
MW535.99 g/mol
LogP6.13
Rot. Bonds5

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

1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea (PubChem CID 170556382) has the molecular formula C26H19ClFN5O3S and a molecular weight of 535.99 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea
PubChem CID170556382
Molecular FormulaC26H19ClFN5O3S
Molecular Weight535.99 g/mol
Exact Mass535.09
IUPAC Name1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea
SMILESCS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5cccc(Cl)c5)c4)c3c2)c1
InChIInChI=1S/C26H19ClFN5O3S/c1-37(35,36)22-7-2-4-15(10-22)17-11-23-24(32-33-25(23)29-14-17)16-8-19(28)13-21(9-16)31-26(34)30-20-6-3-5-18(27)12-20/h2-14H,1H3,(H,29,32,33)(H2,30,31,34)
InChIKeyZBEVDTSULXEXMQ-UHFFFAOYSA-N
XLogP6.13
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.99
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea (CID 170556382) is 1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea is CS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5cccc(Cl)c5)c4)c3c2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea?
The InChIKey is ZBEVDTSULXEXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O3S/c1-37(35,36)22-7-2-4-15(10-22)17-11-23-24(32-33-25(23)29-14-17)16-8-19(28)13-21(9-16)31-26(34)30-20-6-3-5-18(27)12-20/h2-14H,1H3,(H,29,32,33)(H2,30,31,34).
What are the key properties of 1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea?
1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea has a molecular weight of 535.99 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 170556382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).