4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one

C18H19ClF4N6O — CID 142546868

About 4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one

4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one (PubChem CID 142546868) has the molecular formula C18H19ClF4N6O and a molecular weight of 446.84 g/mol. Its IUPAC name is 4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
• PubChem CID: 142546868
• Molecular Formula: C18H19ClF4N6O
• Molecular Weight: 446.84 g/mol
• Exact Mass: 446.12
• IUPAC Name: 4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
• SMILES: NC1=C(N(N)Cc2ccc(F)cc2CC(F)(F)F)CCN(c2cn[nH]c(=O)c2Cl)C1
• InChI: InChI=1S/C18H19ClF4N6O/c19-16-15(7-26-27-17(16)30)28-4-3-14(13(24)9-28)29(25)8-10-1-2-12(20)5-11(10)6-18(21,22)23/h1-2,5,7H,3-4,6,8-9,24-25H2,(H,27,30)
• InChIKey: LBGXGPWHEWORKP-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 104.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.84
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?

The IUPAC name of 4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one (CID 142546868) is 4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one.

What is the SMILES notation for 4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?

The canonical SMILES for 4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one is NC1=C(N(N)Cc2ccc(F)cc2CC(F)(F)F)CCN(c2cn[nH]c(=O)c2Cl)C1.

What is the InChIKey of 4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?

The InChIKey is LBGXGPWHEWORKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF4N6O/c19-16-15(7-26-27-17(16)30)28-4-3-14(13(24)9-28)29(25)8-10-1-2-12(20)5-11(10)6-18(21,22)23/h1-2,5,7H,3-4,6,8-9,24-25H2,(H,27,30).

What are the key properties of 4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?

4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one has a molecular weight of 446.84 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 142546868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).