6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

C15H14ClF2N5OS — CID 142329956

IUPAC6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCSN(C)c1cc(F)c(F)cc1Nc1cc(Cl)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C15H14ClF2N5OS/c1-22-15(24)13-10(6-12(16)20-14(13)21-22)19-9-4-7(17)8(18)5-11(9)23(2)25-3/h4-6H,1-3H3,(H2,19,20,21)
InChIKeyHRZRODBNYBYGHK-UHFFFAOYSA-N
MW385.83 g/mol
LogP3.65
Rot. Bonds4

About 6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 142329956) has the molecular formula C15H14ClF2N5OS and a molecular weight of 385.83 g/mol. Its IUPAC name is 6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID142329956
Molecular FormulaC15H14ClF2N5OS
Molecular Weight385.83 g/mol
Exact Mass385.06
IUPAC Name6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCSN(C)c1cc(F)c(F)cc1Nc1cc(Cl)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C15H14ClF2N5OS/c1-22-15(24)13-10(6-12(16)20-14(13)21-22)19-9-4-7(17)8(18)5-11(9)23(2)25-3/h4-6H,1-3H3,(H2,19,20,21)
InChIKeyHRZRODBNYBYGHK-UHFFFAOYSA-N
XLogP3.65
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 142329956) is 6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is CSN(C)c1cc(F)c(F)cc1Nc1cc(Cl)nc2[nH]n(C)c(=O)c12.
What is the InChIKey of 6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is HRZRODBNYBYGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N5OS/c1-22-15(24)13-10(6-12(16)20-14(13)21-22)19-9-4-7(17)8(18)5-11(9)23(2)25-3/h4-6H,1-3H3,(H2,19,20,21).
What are the key properties of 6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 385.83 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 142329956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).