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

C32H25F2N7O4 — CID 44529114

IUPAC2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
SMILESCOc1cc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)cc(OC)c1OC
InChIInChI=1S/C32H25F2N7O4/c1-43-25-16-20(17-26(44-2)30(25)45-3)38-32-35-14-12-23(39-32)28-24-11-6-13-36-41(24)40-29(28)18-7-4-8-19(15-18)37-31(42)27-21(33)9-5-10-22(27)34/h4-17H,1-3H3,(H,37,42)(H,35,38,39)
InChIKeyAOGYXPRYKVANBN-UHFFFAOYSA-N
MW609.59 g/mol
LogP6.15
Rot. Bonds9

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

2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (PubChem CID 44529114) has the molecular formula C32H25F2N7O4 and a molecular weight of 609.59 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
PubChem CID44529114
Molecular FormulaC32H25F2N7O4
Molecular Weight609.59 g/mol
Exact Mass609.19
IUPAC Name2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
SMILESCOc1cc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)cc(OC)c1OC
InChIInChI=1S/C32H25F2N7O4/c1-43-25-16-20(17-26(44-2)30(25)45-3)38-32-35-14-12-23(39-32)28-24-11-6-13-36-41(24)40-29(28)18-7-4-8-19(15-18)37-31(42)27-21(33)9-5-10-22(27)34/h4-17H,1-3H3,(H,37,42)(H,35,38,39)
InChIKeyAOGYXPRYKVANBN-UHFFFAOYSA-N
XLogP6.15
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.59
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (CID 44529114) is 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)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-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is COc1cc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)cc(OC)c1OC.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The InChIKey is AOGYXPRYKVANBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N7O4/c1-43-25-16-20(17-26(44-2)30(25)45-3)38-32-35-14-12-23(39-32)28-24-11-6-13-36-41(24)40-29(28)18-7-4-8-19(15-18)37-31(42)27-21(33)9-5-10-22(27)34/h4-17H,1-3H3,(H,37,42)(H,35,38,39).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide has a molecular weight of 609.59 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44529114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).