6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one

C26H24F4N8O2 — CID 25074201

IUPAC6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one
SMILESCN(C)c1cc(Nc2ccc(-c3ccc(=O)n(-c4ncc(F)c(N5CCOCC5)n4)n3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H24F4N8O2/c1-36(2)19-12-16(26(28,29)30)11-18(13-19)33-17-3-4-21(31-14-17)22-5-6-23(39)38(35-22)25-32-15-20(27)24(34-25)37-7-9-40-10-8-37/h3-6,11-15,33H,7-10H2,1-2H3
InChIKeyFSBHMDRIGKVNGQ-UHFFFAOYSA-N
MW556.52 g/mol
LogP3.89
Rot. Bonds6

About 6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one

6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one (PubChem CID 25074201) has the molecular formula C26H24F4N8O2 and a molecular weight of 556.52 g/mol. Its IUPAC name is 6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one
PubChem CID25074201
Molecular FormulaC26H24F4N8O2
Molecular Weight556.52 g/mol
Exact Mass556.20
IUPAC Name6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one
SMILESCN(C)c1cc(Nc2ccc(-c3ccc(=O)n(-c4ncc(F)c(N5CCOCC5)n4)n3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H24F4N8O2/c1-36(2)19-12-16(26(28,29)30)11-18(13-19)33-17-3-4-21(31-14-17)22-5-6-23(39)38(35-22)25-32-15-20(27)24(34-25)37-7-9-40-10-8-37/h3-6,11-15,33H,7-10H2,1-2H3
InChIKeyFSBHMDRIGKVNGQ-UHFFFAOYSA-N
XLogP3.89
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one?
The IUPAC name of 6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one (CID 25074201) is 6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one.
What is the SMILES notation for 6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one?
The canonical SMILES for 6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one is CN(C)c1cc(Nc2ccc(-c3ccc(=O)n(-c4ncc(F)c(N5CCOCC5)n4)n3)nc2)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one?
The InChIKey is FSBHMDRIGKVNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N8O2/c1-36(2)19-12-16(26(28,29)30)11-18(13-19)33-17-3-4-21(31-14-17)22-5-6-23(39)38(35-22)25-32-15-20(27)24(34-25)37-7-9-40-10-8-37/h3-6,11-15,33H,7-10H2,1-2H3.
What are the key properties of 6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one?
6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one has a molecular weight of 556.52 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-(dimethylamino)-5-(trifluoromethyl)anilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridazin-3-one is sourced from PubChem (CID 25074201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).