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

C26H19ClFN5O3S — CID 170556406

IUPAC1-(2-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)Nc5ccccc5Cl)c4)c3c2)c1
InChIInChI=1S/C26H19ClFN5O3S/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(28)13-19(10-16)30-26(34)31-23-8-3-2-7-22(23)27/h2-14H,1H3,(H,29,32,33)(H2,30,31,34)
InChIKeyUHKDWHNPSQDPQX-UHFFFAOYSA-N
MW535.99 g/mol
LogP6.13
Rot. Bonds5

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

1-(2-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea (PubChem CID 170556406) has the molecular formula C26H19ClFN5O3S and a molecular weight of 535.99 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea
PubChem CID170556406
Molecular FormulaC26H19ClFN5O3S
Molecular Weight535.99 g/mol
Exact Mass535.09
IUPAC Name1-(2-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)Nc5ccccc5Cl)c4)c3c2)c1
InChIInChI=1S/C26H19ClFN5O3S/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(28)13-19(10-16)30-26(34)31-23-8-3-2-7-22(23)27/h2-14H,1H3,(H,29,32,33)(H2,30,31,34)
InChIKeyUHKDWHNPSQDPQX-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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Related Compounds

CID 141461669
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CID 122179532
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CID 122179533
CID 122179533
CID 122179534
CID 122179534
CID 90421616
CID 90421616
CID 136213052
CID 136213052
CID 170556378
CID 170556378
CID 170556379
CID 170556379
CID 170556382
CID 170556382
CID 170556384
CID 170556384
CID 170556386
CID 170556386
CID 170556387
CID 170556387

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea (CID 170556406) is 1-(2-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-(2-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-(2-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)Nc5ccccc5Cl)c4)c3c2)c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea?
The InChIKey is UHKDWHNPSQDPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O3S/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(28)13-19(10-16)30-26(34)31-23-8-3-2-7-22(23)27/h2-14H,1H3,(H,29,32,33)(H2,30,31,34).
What are the key properties of 1-(2-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea?
1-(2-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-(2-chlorophenyl)-3-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 170556406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).