2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide

C32H25F2N7O3S — CID 44529127

IUPAC2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
SMILESCC(c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1)S(C)(=O)=O
InChIInChI=1S/C32H25F2N7O3S/c1-19(45(2,43)44)20-7-3-10-23(17-20)38-32-35-16-14-26(39-32)29-27-13-6-15-36-41(27)40-30(29)21-8-4-9-22(18-21)37-31(42)28-24(33)11-5-12-25(28)34/h3-19H,1-2H3,(H,37,42)(H,35,38,39)
InChIKeyOLGRPZVMPCDAKD-UHFFFAOYSA-N
MW625.66 g/mol
LogP6.23
Rot. Bonds8

About 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide

2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (PubChem CID 44529127) has the molecular formula C32H25F2N7O3S and a molecular weight of 625.66 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
PubChem CID44529127
Molecular FormulaC32H25F2N7O3S
Molecular Weight625.66 g/mol
Exact Mass625.17
IUPAC Name2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
SMILESCC(c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1)S(C)(=O)=O
InChIInChI=1S/C32H25F2N7O3S/c1-19(45(2,43)44)20-7-3-10-23(17-20)38-32-35-16-14-26(39-32)29-27-13-6-15-36-41(27)40-30(29)21-8-4-9-22(18-21)37-31(42)28-24(33)11-5-12-25(28)34/h3-19H,1-2H3,(H,37,42)(H,35,38,39)
InChIKeyOLGRPZVMPCDAKD-UHFFFAOYSA-N
XLogP6.23
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.66
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (CID 44529127) is 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is CC(c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1)S(C)(=O)=O.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The InChIKey is OLGRPZVMPCDAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N7O3S/c1-19(45(2,43)44)20-7-3-10-23(17-20)38-32-35-16-14-26(39-32)29-27-13-6-15-36-41(27)40-30(29)21-8-4-9-22(18-21)37-31(42)28-24(33)11-5-12-25(28)34/h3-19H,1-2H3,(H,37,42)(H,35,38,39).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide has a molecular weight of 625.66 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44529127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).