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

C26H23F9N6O3 — CID 169118682

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)ccc1C(F)(F)F
InChIInChI=1S/C21H19F6N3O2.C5H4F3N3O/c22-16-11-13-12(6-8-30(19(13)31)7-2-1-3-9-32-20(23)24)10-14(16)17-5-4-15(18(28)29-17)21(25,26)27;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-6,8,10-11,20H,1-3,7,9H2,(H2,28,29);1H,(H3,9,11,12)
InChIKeyKGUHWHZPEYPFIQ-UHFFFAOYSA-N
MW638.49 g/mol
LogP5.58
Rot. Bonds8

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

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one (PubChem CID 169118682) has the molecular formula C26H23F9N6O3 and a molecular weight of 638.49 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one
PubChem CID169118682
Molecular FormulaC26H23F9N6O3
Molecular Weight638.49 g/mol
Exact Mass638.17
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)ccc1C(F)(F)F
InChIInChI=1S/C21H19F6N3O2.C5H4F3N3O/c22-16-11-13-12(6-8-30(19(13)31)7-2-1-3-9-32-20(23)24)10-14(16)17-5-4-15(18(28)29-17)21(25,26)27;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-6,8,10-11,20H,1-3,7,9H2,(H2,28,29);1H,(H3,9,11,12)
InChIKeyKGUHWHZPEYPFIQ-UHFFFAOYSA-N
XLogP5.58
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.49
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one?
The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one (CID 169118682) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one is Nc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)ccc1C(F)(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one?
The InChIKey is KGUHWHZPEYPFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O2.C5H4F3N3O/c22-16-11-13-12(6-8-30(19(13)31)7-2-1-3-9-32-20(23)24)10-14(16)17-5-4-15(18(28)29-17)21(25,26)27;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-6,8,10-11,20H,1-3,7,9H2,(H2,28,29);1H,(H3,9,11,12).
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one has a molecular weight of 638.49 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 169118682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).