6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C25H22F9N7O4 — CID 169118202

IUPAC6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3c(F)c2F)ncc1OC(F)F
InChIInChI=1S/C20H18F6N4O3.C5H4F3N3O/c21-14-11(17-28-9-12(16(27)29-17)33-20(25)26)8-10-4-6-30(18(31)13(10)15(14)22)5-2-1-3-7-32-19(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h4,6,8-9,19-20H,1-3,5,7H2,(H2,27,28,29);1H,(H3,9,11,12)
InChIKeyCIEXSRBEJZGSEL-UHFFFAOYSA-N
MW655.48 g/mol
LogP4.70
Rot. Bonds10

About 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118202) has the molecular formula C25H22F9N7O4 and a molecular weight of 655.48 g/mol. Its IUPAC name is 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118202
Molecular FormulaC25H22F9N7O4
Molecular Weight655.48 g/mol
Exact Mass655.16
IUPAC Name6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3c(F)c2F)ncc1OC(F)F
InChIInChI=1S/C20H18F6N4O3.C5H4F3N3O/c21-14-11(17-28-9-12(16(27)29-17)33-20(25)26)8-10-4-6-30(18(31)13(10)15(14)22)5-2-1-3-7-32-19(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h4,6,8-9,19-20H,1-3,5,7H2,(H2,27,28,29);1H,(H3,9,11,12)
InChIKeyCIEXSRBEJZGSEL-UHFFFAOYSA-N
XLogP4.70
TPSA164.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.48
LogP ≤ 54.70
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-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118202) is 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is Nc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3c(F)c2F)ncc1OC(F)F.
What is the InChIKey of 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is CIEXSRBEJZGSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O3.C5H4F3N3O/c21-14-11(17-28-9-12(16(27)29-17)33-20(25)26)8-10-4-6-30(18(31)13(10)15(14)22)5-2-1-3-7-32-19(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h4,6,8-9,19-20H,1-3,5,7H2,(H2,27,28,29);1H,(H3,9,11,12).
What are the key properties of 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 655.48 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).