4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one

C24H22F6N6O2 — CID 169118228

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one
SMILESCCCCCn1ccc2cc(-c3ccc(C(F)(F)F)cn3)ncc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C19H18F3N3O.C5H4F3N3O/c1-2-3-4-8-25-9-7-13-10-17(24-12-15(13)18(25)26)16-6-5-14(11-23-16)19(20,21)22;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9-12H,2-4,8H2,1H3;1H,(H3,9,11,12)
InChIKeyLEIHVRONGHWBOT-UHFFFAOYSA-N
MW540.47 g/mol
LogP5.04
Rot. Bonds5

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one (PubChem CID 169118228) has the molecular formula C24H22F6N6O2 and a molecular weight of 540.47 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one
PubChem CID169118228
Molecular FormulaC24H22F6N6O2
Molecular Weight540.47 g/mol
Exact Mass540.17
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one
SMILESCCCCCn1ccc2cc(-c3ccc(C(F)(F)F)cn3)ncc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C19H18F3N3O.C5H4F3N3O/c1-2-3-4-8-25-9-7-13-10-17(24-12-15(13)18(25)26)16-6-5-14(11-23-16)19(20,21)22;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9-12H,2-4,8H2,1H3;1H,(H3,9,11,12)
InChIKeyLEIHVRONGHWBOT-UHFFFAOYSA-N
XLogP5.04
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one?
The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one (CID 169118228) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one is CCCCCn1ccc2cc(-c3ccc(C(F)(F)F)cn3)ncc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one?
The InChIKey is LEIHVRONGHWBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O.C5H4F3N3O/c1-2-3-4-8-25-9-7-13-10-17(24-12-15(13)18(25)26)16-6-5-14(11-23-16)19(20,21)22;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9-12H,2-4,8H2,1H3;1H,(H3,9,11,12).
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one has a molecular weight of 540.47 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one is sourced from PubChem (CID 169118228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).