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

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

7-[6-amino-5-(difluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169119217) has the molecular formula C25H23F8N7O3 and a molecular weight of 621.49 g/mol. Its IUPAC name is 7-[6-amino-5-(difluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name	7-[6-amino-5-(difluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID	169119217
Molecular Formula	C25H23F8N7O3
Molecular Weight	621.49 g/mol
Exact Mass	621.17
IUPAC Name	7-[6-amino-5-(difluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILES	Nc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ncn(CCCCCOC(F)F)c(=O)c3cc2F)ccc1C(F)F
InChI	InChI=1S/C20H19F5N4O2.C5H4F3N3O/c21-14-8-13-16(9-12(14)15-5-4-11(17(22)23)18(26)28-15)27-10-29(19(13)30)6-2-1-3-7-31-20(24)25;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-5,8-10,17,20H,1-3,6-7H2,(H2,26,28);1H,(H3,9,11,12)
InChIKey	ZWRRJZIYHVNIIG-UHFFFAOYSA-N
XLogP	4.90
TPSA	154.80 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.49
LogP ≤ 5	4.90
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 7-[6-amino-5-(difluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 7-[6-amino-5-(difluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169119217) is 7-[6-amino-5-(difluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

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

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

The InChIKey is ZWRRJZIYHVNIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N4O2.C5H4F3N3O/c21-14-8-13-16(9-12(14)15-5-4-11(17(22)23)18(26)28-15)27-10-29(19(13)30)6-2-1-3-7-31-20(24)25;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-5,8-10,17,20H,1-3,6-7H2,(H2,26,28);1H,(H3,9,11,12).

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

7-[6-amino-5-(difluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 621.49 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-amino-5-(difluoromethyl)-2-pyridinyl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169119217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).