N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide

C19H14F3N7O — CID 91800821

IUPACN-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1C(F)(F)F
InChIInChI=1S/C19H14F3N7O/c1-11(30)26-16-5-4-12(9-14(16)19(20,21)22)27-18-23-8-6-15(28-18)13-10-25-29-17(13)3-2-7-24-29/h2-10H,1H3,(H,26,30)(H,23,27,28)
InChIKeyFKNQUDXYHMKGIO-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.91
Rot. Bonds4

About N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide

N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 91800821) has the molecular formula C19H14F3N7O and a molecular weight of 413.36 g/mol. Its IUPAC name is N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide
PubChem CID91800821
Molecular FormulaC19H14F3N7O
Molecular Weight413.36 g/mol
Exact Mass413.12
IUPAC NameN-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1C(F)(F)F
InChIInChI=1S/C19H14F3N7O/c1-11(30)26-16-5-4-12(9-14(16)19(20,21)22)27-18-23-8-6-15(28-18)13-10-25-29-17(13)3-2-7-24-29/h2-10H,1H3,(H,26,30)(H,23,27,28)
InChIKeyFKNQUDXYHMKGIO-UHFFFAOYSA-N
XLogP3.91
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide (CID 91800821) is N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FKNQUDXYHMKGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O/c1-11(30)26-16-5-4-12(9-14(16)19(20,21)22)27-18-23-8-6-15(28-18)13-10-25-29-17(13)3-2-7-24-29/h2-10H,1H3,(H,26,30)(H,23,27,28).
What are the key properties of N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide?
N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 413.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 91800821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).