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

C25H25F6N7O4 — CID 169118132

IUPAC6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOc1ncc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)nc1N.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H21F3N4O3.C5H4F3N3O/c1-29-18-17(24)26-16(11-25-18)14-9-12-5-7-27(19(28)13(12)10-15(14)21)6-3-2-4-8-30-20(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h5,7,9-11,20H,2-4,6,8H2,1H3,(H2,24,26);1H,(H3,9,11,12)
InChIKeyLRCHIFLVAUXLIL-UHFFFAOYSA-N
MW601.51 g/mol
LogP3.97
Rot. Bonds9

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

6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118132) has the molecular formula C25H25F6N7O4 and a molecular weight of 601.51 g/mol. Its IUPAC name is 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118132
Molecular FormulaC25H25F6N7O4
Molecular Weight601.51 g/mol
Exact Mass601.19
IUPAC Name6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOc1ncc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3cc2F)nc1N.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H21F3N4O3.C5H4F3N3O/c1-29-18-17(24)26-16(11-25-18)14-9-12-5-7-27(19(28)13(12)10-15(14)21)6-3-2-4-8-30-20(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h5,7,9-11,20H,2-4,6,8H2,1H3,(H2,24,26);1H,(H3,9,11,12)
InChIKeyLRCHIFLVAUXLIL-UHFFFAOYSA-N
XLogP3.97
TPSA164.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.51
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118132) is 6-(6-amino-5-methoxypyrazin-2-yl)-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-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is COc1ncc(-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-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is LRCHIFLVAUXLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3.C5H4F3N3O/c1-29-18-17(24)26-16(11-25-18)14-9-12-5-7-27(19(28)13(12)10-15(14)21)6-3-2-4-8-30-20(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h5,7,9-11,20H,2-4,6,8H2,1H3,(H2,24,26);1H,(H3,9,11,12).
What are the key properties of 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 601.51 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).