1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide

C21H13F3N4O2 — CID 59743149

IUPAC1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(=O)[nH]nc(-c3ccccn3)c2c1
InChIInChI=1S/C21H13F3N4O2/c22-21(23,24)13-4-3-5-14(11-13)26-19(29)12-7-8-15-16(10-12)18(27-28-20(15)30)17-6-1-2-9-25-17/h1-11H,(H,26,29)(H,28,30)
InChIKeyHMBNOVJHVZGZFT-UHFFFAOYSA-N
MW410.36 g/mol
LogP4.26
Rot. Bonds3

About 1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide

1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide (PubChem CID 59743149) has the molecular formula C21H13F3N4O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide.

Molecular Properties

Compound Name1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide
PubChem CID59743149
Molecular FormulaC21H13F3N4O2
Molecular Weight410.36 g/mol
Exact Mass410.10
IUPAC Name1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(=O)[nH]nc(-c3ccccn3)c2c1
InChIInChI=1S/C21H13F3N4O2/c22-21(23,24)13-4-3-5-14(11-13)26-19(29)12-7-8-15-16(10-12)18(27-28-20(15)30)17-6-1-2-9-25-17/h1-11H,(H,26,29)(H,28,30)
InChIKeyHMBNOVJHVZGZFT-UHFFFAOYSA-N
XLogP4.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide?
The IUPAC name of 1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide (CID 59743149) is 1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide.
What is the SMILES notation for 1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide?
The canonical SMILES for 1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(=O)[nH]nc(-c3ccccn3)c2c1.
What is the InChIKey of 1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide?
The InChIKey is HMBNOVJHVZGZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O2/c22-21(23,24)13-4-3-5-14(11-13)26-19(29)12-7-8-15-16(10-12)18(27-28-20(15)30)17-6-1-2-9-25-17/h1-11H,(H,26,29)(H,28,30).
What are the key properties of 1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide?
1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide has a molecular weight of 410.36 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-2H-phthalazine-6-carboxamide is sourced from PubChem (CID 59743149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).