4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one

C24H21F8N7O4 — CID 169118556

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.O=c1c2cc(F)c(-c3cnc(OC(F)F)cn3)cc2ncn1CCCCCOC(F)F
InChIInChI=1S/C19H17F5N4O3.C5H4F3N3O/c20-13-6-12-14(7-11(13)15-8-26-16(9-25-15)31-19(23)24)27-10-28(17(12)29)4-2-1-3-5-30-18(21)22;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-10,18-19H,1-5H2;1H,(H3,9,11,12)
InChIKeyJBZRHAKHLSPHMD-UHFFFAOYSA-N
MW623.46 g/mol
LogP4.37
Rot. Bonds10

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one (PubChem CID 169118556) has the molecular formula C24H21F8N7O4 and a molecular weight of 623.46 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one
PubChem CID169118556
Molecular FormulaC24H21F8N7O4
Molecular Weight623.46 g/mol
Exact Mass623.15
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.O=c1c2cc(F)c(-c3cnc(OC(F)F)cn3)cc2ncn1CCCCCOC(F)F
InChIInChI=1S/C19H17F5N4O3.C5H4F3N3O/c20-13-6-12-14(7-11(13)15-8-26-16(9-25-15)31-19(23)24)27-10-28(17(12)29)4-2-1-3-5-30-18(21)22;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-10,18-19H,1-5H2;1H,(H3,9,11,12)
InChIKeyJBZRHAKHLSPHMD-UHFFFAOYSA-N
XLogP4.37
TPSA150.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
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 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one?
The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one (CID 169118556) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one is Nc1cn[nH]c(=O)c1C(F)(F)F.O=c1c2cc(F)c(-c3cnc(OC(F)F)cn3)cc2ncn1CCCCCOC(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one?
The InChIKey is JBZRHAKHLSPHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N4O3.C5H4F3N3O/c20-13-6-12-14(7-11(13)15-8-26-16(9-25-15)31-19(23)24)27-10-28(17(12)29)4-2-1-3-5-30-18(21)22;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-10,18-19H,1-5H2;1H,(H3,9,11,12).
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one has a molecular weight of 623.46 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;3-[5-(difluoromethoxy)pentyl]-7-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 169118556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).