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

C31H23F2N7O3S — CID 44529111

IUPAC2,6-difluoro-N-[3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
SMILESCS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)cc1
InChIInChI=1S/C31H23F2N7O3S/c1-44(42,43)18-19-10-12-21(13-11-19)37-31-34-16-14-25(38-31)28-26-9-4-15-35-40(26)39-29(28)20-5-2-6-22(17-20)36-30(41)27-23(32)7-3-8-24(27)33/h2-17H,18H2,1H3,(H,36,41)(H,34,37,38)
InChIKeyBJAPFZKCLLEIJT-UHFFFAOYSA-N
MW611.63 g/mol
LogP5.67
Rot. Bonds8

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

2,6-difluoro-N-[3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (PubChem CID 44529111) has the molecular formula C31H23F2N7O3S and a molecular weight of 611.63 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
PubChem CID44529111
Molecular FormulaC31H23F2N7O3S
Molecular Weight611.63 g/mol
Exact Mass611.16
IUPAC Name2,6-difluoro-N-[3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
SMILESCS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)cc1
InChIInChI=1S/C31H23F2N7O3S/c1-44(42,43)18-19-10-12-21(13-11-19)37-31-34-16-14-25(38-31)28-26-9-4-15-35-40(26)39-29(28)20-5-2-6-22(17-20)36-30(41)27-23(32)7-3-8-24(27)33/h2-17H,18H2,1H3,(H,36,41)(H,34,37,38)
InChIKeyBJAPFZKCLLEIJT-UHFFFAOYSA-N
XLogP5.67
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 55.67
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-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (CID 44529111) is 2,6-difluoro-N-[3-[3-[2-[4-(methylsulfonylmethyl)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-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is CS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)cc1.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The InChIKey is BJAPFZKCLLEIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N7O3S/c1-44(42,43)18-19-10-12-21(13-11-19)37-31-34-16-14-25(38-31)28-26-9-4-15-35-40(26)39-29(28)20-5-2-6-22(17-20)36-30(41)27-23(32)7-3-8-24(27)33/h2-17H,18H2,1H3,(H,36,41)(H,34,37,38).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide has a molecular weight of 611.63 g/mol, XLogP of 5.67, 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-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44529111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).