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

C30H18F5N7O — CID 44528968

IUPAC2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C30H18F5N7O/c31-21-9-3-10-22(32)25(21)28(43)38-19-7-1-5-17(15-19)27-26(24-11-4-13-37-42(24)41-27)23-12-14-36-29(40-23)39-20-8-2-6-18(16-20)30(33,34)35/h1-16H,(H,38,43)(H,36,39,40)
InChIKeyLJFHNQVYXLXWBM-UHFFFAOYSA-N
MW587.51 g/mol
LogP7.15
Rot. Bonds6

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

2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (PubChem CID 44528968) has the molecular formula C30H18F5N7O and a molecular weight of 587.51 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
PubChem CID44528968
Molecular FormulaC30H18F5N7O
Molecular Weight587.51 g/mol
Exact Mass587.15
IUPAC Name2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C30H18F5N7O/c31-21-9-3-10-22(32)25(21)28(43)38-19-7-1-5-17(15-19)27-26(24-11-4-13-37-42(24)41-27)23-12-14-36-29(40-23)39-20-8-2-6-18(16-20)30(33,34)35/h1-16H,(H,38,43)(H,36,39,40)
InChIKeyLJFHNQVYXLXWBM-UHFFFAOYSA-N
XLogP7.15
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.51
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)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-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (CID 44528968) is 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
The InChIKey is LJFHNQVYXLXWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F5N7O/c31-21-9-3-10-22(32)25(21)28(43)38-19-7-1-5-17(15-19)27-26(24-11-4-13-37-42(24)41-27)23-12-14-36-29(40-23)39-20-8-2-6-18(16-20)30(33,34)35/h1-16H,(H,38,43)(H,36,39,40).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide has a molecular weight of 587.51 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44528968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).