N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide

C32H25F2N7O4S — CID 44529112

IUPACN-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1
InChIInChI=1S/C32H25F2N7O4S/c1-3-46(43,44)21-12-13-27(45-2)25(18-21)39-32-35-16-14-24(38-32)29-26-11-6-15-36-41(26)40-30(29)19-7-4-8-20(17-19)37-31(42)28-22(33)9-5-10-23(28)34/h4-18H,3H2,1-2H3,(H,37,42)(H,35,38,39)
InChIKeyJMZFMDJHYXOTSK-UHFFFAOYSA-N
MW641.66 g/mol
LogP5.93
Rot. Bonds9

About N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide

N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 44529112) has the molecular formula C32H25F2N7O4S and a molecular weight of 641.66 g/mol. Its IUPAC name is N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide
PubChem CID44529112
Molecular FormulaC32H25F2N7O4S
Molecular Weight641.66 g/mol
Exact Mass641.17
IUPAC NameN-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1
InChIInChI=1S/C32H25F2N7O4S/c1-3-46(43,44)21-12-13-27(45-2)25(18-21)39-32-35-16-14-24(38-32)29-26-11-6-15-36-41(26)40-30(29)19-7-4-8-20(17-19)37-31(42)28-22(33)9-5-10-23(28)34/h4-18H,3H2,1-2H3,(H,37,42)(H,35,38,39)
InChIKeyJMZFMDJHYXOTSK-UHFFFAOYSA-N
XLogP5.93
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.66
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide (CID 44529112) is N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide is CCS(=O)(=O)c1ccc(OC)c(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1.
What is the InChIKey of N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is JMZFMDJHYXOTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N7O4S/c1-3-46(43,44)21-12-13-27(45-2)25(18-21)39-32-35-16-14-24(38-32)29-26-11-6-15-36-41(26)40-30(29)19-7-4-8-20(17-19)37-31(42)28-22(33)9-5-10-23(28)34/h4-18H,3H2,1-2H3,(H,37,42)(H,35,38,39).
What are the key properties of N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 641.66 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 44529112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).