4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C20H17F3N6O — CID 175963348

IUPAC4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnccc1Nc1cccc2c1N(C)C([2H])([2H])c1ccc(C(F)(F)F)nc1-2
InChIInChI=1S/C20H17F3N6O/c1-24-19(30)17-13(8-9-25-28-17)26-14-5-3-4-12-16-11(10-29(2)18(12)14)6-7-15(27-16)20(21,22)23/h3-9H,10H2,1-2H3,(H,24,30)(H,25,26)/i1D3,10D2
InChIKeyHEKIMLQBHPDFRV-NJFDCKJNSA-N
MW419.42 g/mol
LogP3.61
Rot. Bonds4

About 4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 175963348) has the molecular formula C20H17F3N6O and a molecular weight of 419.42 g/mol. Its IUPAC name is 4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID175963348
Molecular FormulaC20H17F3N6O
Molecular Weight419.42 g/mol
Exact Mass419.17
IUPAC Name4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnccc1Nc1cccc2c1N(C)C([2H])([2H])c1ccc(C(F)(F)F)nc1-2
InChIInChI=1S/C20H17F3N6O/c1-24-19(30)17-13(8-9-25-28-17)26-14-5-3-4-12-16-11(10-29(2)18(12)14)6-7-15(27-16)20(21,22)23/h3-9H,10H2,1-2H3,(H,24,30)(H,25,26)/i1D3,10D2
InChIKeyHEKIMLQBHPDFRV-NJFDCKJNSA-N
XLogP3.61
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 175963348) is 4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnccc1Nc1cccc2c1N(C)C([2H])([2H])c1ccc(C(F)(F)F)nc1-2.
What is the InChIKey of 4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is HEKIMLQBHPDFRV-NJFDCKJNSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-24-19(30)17-13(8-9-25-28-17)26-14-5-3-4-12-16-11(10-29(2)18(12)14)6-7-15(27-16)20(21,22)23/h3-9H,10H2,1-2H3,(H,24,30)(H,25,26)/i1D3,10D2.
What are the key properties of 4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 419.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,5-dideuterio-6-methyl-2-(trifluoromethyl)benzo[h][1,6]naphthyridin-7-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 175963348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).