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

C32H20F2N8O2 — CID 44528969

IUPAC2,6-difluoro-N-[3-[3-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C32H20F2N8O2/c33-23-9-3-10-24(34)28(23)31(43)38-21-7-2-6-20(16-21)30-29(26-11-4-13-37-42(26)41-30)25-12-14-36-32(40-25)39-22-8-1-5-19(15-22)27-17-35-18-44-27/h1-18H,(H,38,43)(H,36,39,40)
InChIKeyQVADRWRKBCWCTJ-UHFFFAOYSA-N
MW586.56 g/mol
LogP6.78
Rot. Bonds7

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

2,6-difluoro-N-[3-[3-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (PubChem CID 44528969) has the molecular formula C32H20F2N8O2 and a molecular weight of 586.56 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
PubChem CID44528969
Molecular FormulaC32H20F2N8O2
Molecular Weight586.56 g/mol
Exact Mass586.17
IUPAC Name2,6-difluoro-N-[3-[3-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C32H20F2N8O2/c33-23-9-3-10-24(34)28(23)31(43)38-21-7-2-6-20(16-21)30-29(26-11-4-13-37-42(26)41-30)25-12-14-36-32(40-25)39-22-8-1-5-19(15-22)27-17-35-18-44-27/h1-18H,(H,38,43)(H,36,39,40)
InChIKeyQVADRWRKBCWCTJ-UHFFFAOYSA-N
XLogP6.78
TPSA123.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 56.78
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-(1,3-oxazol-5-yl)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-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (CID 44528969) is 2,6-difluoro-N-[3-[3-[2-[3-(1,3-oxazol-5-yl)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-(1,3-oxazol-5-yl)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-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The InChIKey is QVADRWRKBCWCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F2N8O2/c33-23-9-3-10-24(34)28(23)31(43)38-21-7-2-6-20(16-21)30-29(26-11-4-13-37-42(26)41-30)25-12-14-36-32(40-25)39-22-8-1-5-19(15-22)27-17-35-18-44-27/h1-18H,(H,38,43)(H,36,39,40).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide has a molecular weight of 586.56 g/mol, XLogP of 6.78, 7 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-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44528969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).