4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide

C25H20ClF4N7O4 — CID 169227953

About 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide

4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide (PubChem CID 169227953) has the molecular formula C25H20ClF4N7O4 and a molecular weight of 596.94 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide
• PubChem CID: 169227953
• Molecular Formula: C25H20ClF4N7O4
• Molecular Weight: 596.94 g/mol
• Exact Mass: 596.14
• IUPAC Name: 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide
• SMILES: [2H]C([2H])([2H])Oc1nn([C@@H](CC)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
• InChI: InChI=1S/C25H20ClF4N7O4/c1-3-18(23(40)32-13-5-6-14(22(31)39)17(27)9-13)37-21(38)10-16(24(34-37)41-2)15-8-12(26)4-7-19(15)36-11-20(33-35-36)25(28,29)30/h4-11,18H,3H2,1-2H3,(H2,31,39)(H,32,40)/t18-/m0/s1/i2D3
• InChIKey: XDQPVNQQMZVILC-WEYBLSCBSA-N
• XLogP: 4.00
• TPSA: 147.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.94
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide?

The IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide (CID 169227953) is 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide.

What is the SMILES notation for 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide?

The canonical SMILES for 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide is [2H]C([2H])([2H])Oc1nn([C@@H](CC)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1.

What is the InChIKey of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide?

The InChIKey is XDQPVNQQMZVILC-WEYBLSCBSA-N. The full InChI is InChI=1S/C25H20ClF4N7O4/c1-3-18(23(40)32-13-5-6-14(22(31)39)17(27)9-13)37-21(38)10-16(24(34-37)41-2)15-8-12(26)4-7-19(15)36-11-20(33-35-36)25(28,29)30/h4-11,18H,3H2,1-2H3,(H2,31,39)(H,32,40)/t18-/m0/s1/i2D3.

What are the key properties of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide?

4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide has a molecular weight of 596.94 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-3-(trideuteriomethoxy)pyridazin-1-yl]butanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 169227953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).