[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate

C23H23Cl2N7O6 — CID 25230805

IUPAC[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)[C@@H](N)C(C)C)c1=O
InChIInChI=1S/C23H23Cl2N7O6/c1-10(2)13-7-17(30-31(21(13)34)9-37-22(35)18(27)11(3)4)38-19-14(24)5-12(6-15(19)25)32-23(36)28-20(33)16(8-26)29-32/h5-7,10-11,18H,9,27H2,1-4H3,(H,28,33,36)/t18-/m0/s1
InChIKeyXPNRGUCVSJFGGD-SFHVURJKSA-N
MW564.39 g/mol
LogP2.06
Rot. Bonds8

About [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate

[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 25230805) has the molecular formula C23H23Cl2N7O6 and a molecular weight of 564.39 g/mol. Its IUPAC name is [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID25230805
Molecular FormulaC23H23Cl2N7O6
Molecular Weight564.39 g/mol
Exact Mass563.11
IUPAC Name[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)[C@@H](N)C(C)C)c1=O
InChIInChI=1S/C23H23Cl2N7O6/c1-10(2)13-7-17(30-31(21(13)34)9-37-22(35)18(27)11(3)4)38-19-14(24)5-12(6-15(19)25)32-23(36)28-20(33)16(8-26)29-32/h5-7,10-11,18H,9,27H2,1-4H3,(H,28,33,36)/t18-/m0/s1
InChIKeyXPNRGUCVSJFGGD-SFHVURJKSA-N
XLogP2.06
TPSA187.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 25230805) is [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)[C@@H](N)C(C)C)c1=O.
What is the InChIKey of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is XPNRGUCVSJFGGD-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23Cl2N7O6/c1-10(2)13-7-17(30-31(21(13)34)9-37-22(35)18(27)11(3)4)38-19-14(24)5-12(6-15(19)25)32-23(36)28-20(33)16(8-26)29-32/h5-7,10-11,18H,9,27H2,1-4H3,(H,28,33,36)/t18-/m0/s1.
What are the key properties of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?
[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 564.39 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 25230805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).