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

C25H22F7N5O2 — CID 169119102

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3ccc(C(F)(F)F)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H18F4N2O.C5H4F3N3O/c1-2-3-4-8-26-9-7-13-10-16(17(21)11-15(13)19(26)27)18-6-5-14(12-25-18)20(22,23)24;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)
InChIKeyAFVKEBKPMMUUEE-UHFFFAOYSA-N
MW557.47 g/mol
LogP5.78
Rot. Bonds5

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

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one (PubChem CID 169119102) has the molecular formula C25H22F7N5O2 and a molecular weight of 557.47 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
PubChem CID169119102
Molecular FormulaC25H22F7N5O2
Molecular Weight557.47 g/mol
Exact Mass557.17
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3ccc(C(F)(F)F)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H18F4N2O.C5H4F3N3O/c1-2-3-4-8-26-9-7-13-10-16(17(21)11-15(13)19(26)27)18-6-5-14(12-25-18)20(22,23)24;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)
InChIKeyAFVKEBKPMMUUEE-UHFFFAOYSA-N
XLogP5.78
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one?
The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one (CID 169119102) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one is CCCCCn1ccc2cc(-c3ccc(C(F)(F)F)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one?
The InChIKey is AFVKEBKPMMUUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O.C5H4F3N3O/c1-2-3-4-8-26-9-7-13-10-16(17(21)11-15(13)19(26)27)18-6-5-14(12-25-18)20(22,23)24;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;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one has a molecular weight of 557.47 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 169119102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).