2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide

C25H17Cl2FN6O3S — CID 71538390

IUPAC2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(NC(=O)c5cccc(Cl)c5Cl)n[nH]c4n3)cc2)c1
InChIInChI=1S/C25H17Cl2FN6O3S/c1-13-5-10-18(28)20(11-13)38(36,37)34-15-8-6-14(7-9-15)19-12-29-22-23(30-19)32-33-24(22)31-25(35)16-3-2-4-17(26)21(16)27/h2-12,34H,1H3,(H2,30,31,32,33,35)
InChIKeyWJAGDOWURKOOOI-UHFFFAOYSA-N
MW571.42 g/mol
LogP5.83
Rot. Bonds6

About 2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide

2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide (PubChem CID 71538390) has the molecular formula C25H17Cl2FN6O3S and a molecular weight of 571.42 g/mol. Its IUPAC name is 2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide
PubChem CID71538390
Molecular FormulaC25H17Cl2FN6O3S
Molecular Weight571.42 g/mol
Exact Mass570.04
IUPAC Name2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(NC(=O)c5cccc(Cl)c5Cl)n[nH]c4n3)cc2)c1
InChIInChI=1S/C25H17Cl2FN6O3S/c1-13-5-10-18(28)20(11-13)38(36,37)34-15-8-6-14(7-9-15)19-12-29-22-23(30-19)32-33-24(22)31-25(35)16-3-2-4-17(26)21(16)27/h2-12,34H,1H3,(H2,30,31,32,33,35)
InChIKeyWJAGDOWURKOOOI-UHFFFAOYSA-N
XLogP5.83
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.42
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide (CID 71538390) is 2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide is Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(NC(=O)c5cccc(Cl)c5Cl)n[nH]c4n3)cc2)c1.
What is the InChIKey of 2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide?
The InChIKey is WJAGDOWURKOOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2FN6O3S/c1-13-5-10-18(28)20(11-13)38(36,37)34-15-8-6-14(7-9-15)19-12-29-22-23(30-19)32-33-24(22)31-25(35)16-3-2-4-17(26)21(16)27/h2-12,34H,1H3,(H2,30,31,32,33,35).
What are the key properties of 2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide?
2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide has a molecular weight of 571.42 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide is sourced from PubChem (CID 71538390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).