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

C25H24F6N6O2 — CID 169118643

IUPAC6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCn1ccc2cc(-c3ccc(C(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H20F3N3O.C5H4F3N3O/c1-2-3-4-8-26-9-7-12-10-15(16(21)11-14(12)20(26)27)17-6-5-13(18(22)23)19(24)25-17;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9-11,18H,2-4,8H2,1H3,(H2,24,25);1H,(H3,9,11,12)
InChIKeyHGURWDHQLIABSJ-UHFFFAOYSA-N
MW554.50 g/mol
LogP5.28
Rot. Bonds6

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

6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118643) has the molecular formula C25H24F6N6O2 and a molecular weight of 554.50 g/mol. Its IUPAC name is 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118643
Molecular FormulaC25H24F6N6O2
Molecular Weight554.50 g/mol
Exact Mass554.19
IUPAC Name6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCn1ccc2cc(-c3ccc(C(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H20F3N3O.C5H4F3N3O/c1-2-3-4-8-26-9-7-12-10-15(16(21)11-14(12)20(26)27)17-6-5-13(18(22)23)19(24)25-17;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9-11,18H,2-4,8H2,1H3,(H2,24,25);1H,(H3,9,11,12)
InChIKeyHGURWDHQLIABSJ-UHFFFAOYSA-N
XLogP5.28
TPSA132.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.50
LogP ≤ 55.28
H-Bond Donors ≤ 53
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 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118643) is 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCCn1ccc2cc(-c3ccc(C(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is HGURWDHQLIABSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O.C5H4F3N3O/c1-2-3-4-8-26-9-7-12-10-15(16(21)11-14(12)20(26)27)17-6-5-13(18(22)23)19(24)25-17;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9-11,18H,2-4,8H2,1H3,(H2,24,25);1H,(H3,9,11,12).
What are the key properties of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 554.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).