6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one

C21H19F3N4O4 — CID 138585361

IUPAC6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CC(O)CC3)c1=O
InChIInChI=1S/C21H19F3N4O4/c1-27-10-2-3-17(20(27)31)25-18-16-11-13(29)6-9-15(16)19(30)28(26-18)12-4-7-14(8-5-12)32-21(22,23)24/h2-5,7-8,10,13,29H,6,9,11H2,1H3,(H,25,26)
InChIKeyHUIMQTDWBDGDKZ-UHFFFAOYSA-N
MW448.40 g/mol
LogP2.42
Rot. Bonds4

About 6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one

6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one (PubChem CID 138585361) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one
PubChem CID138585361
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CC(O)CC3)c1=O
InChIInChI=1S/C21H19F3N4O4/c1-27-10-2-3-17(20(27)31)25-18-16-11-13(29)6-9-15(16)19(30)28(26-18)12-4-7-14(8-5-12)32-21(22,23)24/h2-5,7-8,10,13,29H,6,9,11H2,1H3,(H,25,26)
InChIKeyHUIMQTDWBDGDKZ-UHFFFAOYSA-N
XLogP2.42
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one?
The IUPAC name of 6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one (CID 138585361) is 6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one.
What is the SMILES notation for 6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one?
The canonical SMILES for 6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one is Cn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CC(O)CC3)c1=O.
What is the InChIKey of 6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one?
The InChIKey is HUIMQTDWBDGDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-27-10-2-3-17(20(27)31)25-18-16-11-13(29)6-9-15(16)19(30)28(26-18)12-4-7-14(8-5-12)32-21(22,23)24/h2-5,7-8,10,13,29H,6,9,11H2,1H3,(H,25,26).
What are the key properties of 6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one?
6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one has a molecular weight of 448.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one is sourced from PubChem (CID 138585361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).