2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide

C19H16F3N7O2 — CID 166097067

IUPAC2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
SMILESCN(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C19H16F3N7O2/c1-27(2)17-14-7-11(19(20,21)22)3-5-13(14)18(31)29(26-17)9-16(30)24-12-4-6-15-25-23-10-28(15)8-12/h3-8,10H,9H2,1-2H3,(H,24,30)
InChIKeyYNCFTWNWVAXKAH-UHFFFAOYSA-N
MW431.38 g/mol
LogP2.16
Rot. Bonds4

About 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide

2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide (PubChem CID 166097067) has the molecular formula C19H16F3N7O2 and a molecular weight of 431.38 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
PubChem CID166097067
Molecular FormulaC19H16F3N7O2
Molecular Weight431.38 g/mol
Exact Mass431.13
IUPAC Name2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
SMILESCN(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C19H16F3N7O2/c1-27(2)17-14-7-11(19(20,21)22)3-5-13(14)18(31)29(26-17)9-16(30)24-12-4-6-15-25-23-10-28(15)8-12/h3-8,10H,9H2,1-2H3,(H,24,30)
InChIKeyYNCFTWNWVAXKAH-UHFFFAOYSA-N
XLogP2.16
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide?
The IUPAC name of 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide (CID 166097067) is 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide?
The canonical SMILES for 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide is CN(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide?
The InChIKey is YNCFTWNWVAXKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7O2/c1-27(2)17-14-7-11(19(20,21)22)3-5-13(14)18(31)29(26-17)9-16(30)24-12-4-6-15-25-23-10-28(15)8-12/h3-8,10H,9H2,1-2H3,(H,24,30).
What are the key properties of 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide?
2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide has a molecular weight of 431.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide is sourced from PubChem (CID 166097067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).