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

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

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one (PubChem CID 169118302) has the molecular formula C25H22F9N7O3 and a molecular weight of 639.48 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name	4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one
PubChem CID	169118302
Molecular Formula	C25H22F9N7O3
Molecular Weight	639.48 g/mol
Exact Mass	639.16
IUPAC Name	4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one
SMILES	Nc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ncn(CCCCCOC(F)F)c(=O)c3cc2F)ccc1C(F)(F)F
InChI	InChI=1S/C20H18F6N4O2.C5H4F3N3O/c21-14-8-12-16(9-11(14)15-5-4-13(17(27)29-15)20(24,25)26)28-10-30(18(12)31)6-2-1-3-7-32-19(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-5,8-10,19H,1-3,6-7H2,(H2,27,29);1H,(H3,9,11,12)
InChIKey	LILLHQDWHCVFNQ-UHFFFAOYSA-N
XLogP	4.98
TPSA	154.80 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.48
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one (CID 169118302) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one.

What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one?

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one is Nc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ncn(CCCCCOC(F)F)c(=O)c3cc2F)ccc1C(F)(F)F.

What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one?

The InChIKey is LILLHQDWHCVFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O2.C5H4F3N3O/c21-14-8-12-16(9-11(14)15-5-4-13(17(27)29-15)20(24,25)26)28-10-30(18(12)31)6-2-1-3-7-32-19(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-5,8-10,19H,1-3,6-7H2,(H2,27,29);1H,(H3,9,11,12).

What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one?

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one has a molecular weight of 639.48 g/mol, XLogP of 4.98, 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;7-[6-amino-5-(trifluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 169118302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).