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

C25H21F10N7O3 — CID 169118153

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3c(F)c2F)ncc1C(F)(F)F
InChIInChI=1S/C20H17F7N4O2.C5H4F3N3O/c21-14-11(17-29-9-12(16(28)30-17)20(25,26)27)8-10-4-6-31(18(32)13(10)15(14)22)5-2-1-3-7-33-19(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h4,6,8-9,19H,1-3,5,7H2,(H2,28,29,30);1H,(H3,9,11,12)
InChIKeyHGJKVZVLKRHPDN-UHFFFAOYSA-N
MW657.47 g/mol
LogP5.12
Rot. Bonds8

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

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one (PubChem CID 169118153) has the molecular formula C25H21F10N7O3 and a molecular weight of 657.47 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one
PubChem CID169118153
Molecular FormulaC25H21F10N7O3
Molecular Weight657.47 g/mol
Exact Mass657.15
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3c(F)c2F)ncc1C(F)(F)F
InChIInChI=1S/C20H17F7N4O2.C5H4F3N3O/c21-14-11(17-29-9-12(16(28)30-17)20(25,26)27)8-10-4-6-31(18(32)13(10)15(14)22)5-2-1-3-7-33-19(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h4,6,8-9,19H,1-3,5,7H2,(H2,28,29,30);1H,(H3,9,11,12)
InChIKeyHGJKVZVLKRHPDN-UHFFFAOYSA-N
XLogP5.12
TPSA154.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.47
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one?
The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one (CID 169118153) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one is Nc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3c(F)c2F)ncc1C(F)(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one?
The InChIKey is HGJKVZVLKRHPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7N4O2.C5H4F3N3O/c21-14-11(17-29-9-12(16(28)30-17)20(25,26)27)8-10-4-6-31(18(32)13(10)15(14)22)5-2-1-3-7-33-19(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h4,6,8-9,19H,1-3,5,7H2,(H2,28,29,30);1H,(H3,9,11,12).
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one has a molecular weight of 657.47 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one is sourced from PubChem (CID 169118153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).