N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C19H20F2N6O2S — CID 142329781

IUPACN-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCSN(C)c1cc(F)c(F)cc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C19H20F2N6O2S/c1-26-19(29)16-13(8-15(23-17(16)25-26)24-18(28)9-4-5-9)22-12-6-10(20)11(21)7-14(12)27(2)30-3/h6-9H,4-5H2,1-3H3,(H3,22,23,24,25,28)
InChIKeyJIELHUDQTZPTKX-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.35
Rot. Bonds6

About N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 142329781) has the molecular formula C19H20F2N6O2S and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID142329781
Molecular FormulaC19H20F2N6O2S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC NameN-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCSN(C)c1cc(F)c(F)cc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C19H20F2N6O2S/c1-26-19(29)16-13(8-15(23-17(16)25-26)24-18(28)9-4-5-9)22-12-6-10(20)11(21)7-14(12)27(2)30-3/h6-9H,4-5H2,1-3H3,(H3,22,23,24,25,28)
InChIKeyJIELHUDQTZPTKX-UHFFFAOYSA-N
XLogP3.35
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', '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 N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 142329781) is N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is CSN(C)c1cc(F)c(F)cc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12.
What is the InChIKey of N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is JIELHUDQTZPTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O2S/c1-26-19(29)16-13(8-15(23-17(16)25-26)24-18(28)9-4-5-9)22-12-6-10(20)11(21)7-14(12)27(2)30-3/h6-9H,4-5H2,1-3H3,(H3,22,23,24,25,28).
What are the key properties of N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 434.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 142329781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).