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

C26H26F6N6O3 — CID 169119130

IUPAC6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1ccc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)nc1N.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H22F3N3O2.C5H4F3N3O/c1-13-5-6-18(26-19(13)25)16-11-14-7-9-27(20(28)15(14)12-17(16)22)8-3-2-4-10-29-21(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9,11-12,21H,2-4,8,10H2,1H3,(H2,25,26);1H,(H3,9,11,12)
InChIKeyWDKLJDBKQSPBGT-UHFFFAOYSA-N
MW584.52 g/mol
LogP4.87
Rot. Bonds8

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

6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169119130) has the molecular formula C26H26F6N6O3 and a molecular weight of 584.52 g/mol. Its IUPAC name is 6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169119130
Molecular FormulaC26H26F6N6O3
Molecular Weight584.52 g/mol
Exact Mass584.20
IUPAC Name6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1ccc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)nc1N.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H22F3N3O2.C5H4F3N3O/c1-13-5-6-18(26-19(13)25)16-11-14-7-9-27(20(28)15(14)12-17(16)22)8-3-2-4-10-29-21(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9,11-12,21H,2-4,8,10H2,1H3,(H2,25,26);1H,(H3,9,11,12)
InChIKeyWDKLJDBKQSPBGT-UHFFFAOYSA-N
XLogP4.87
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.52
LogP ≤ 54.87
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 6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169119130) is 6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is Cc1ccc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)nc1N.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is WDKLJDBKQSPBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2.C5H4F3N3O/c1-13-5-6-18(26-19(13)25)16-11-14-7-9-27(20(28)15(14)12-17(16)22)8-3-2-4-10-29-21(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9,11-12,21H,2-4,8,10H2,1H3,(H2,25,26);1H,(H3,9,11,12).
What are the key properties of 6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 584.52 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-5-methyl-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169119130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).