[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate

C20H20Cl2F2N6O3 — CID 157164430

IUPAC[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate
SMILES[H]/N=C(\C=C(/C(N)=O)[C@H](C)C1CC(F)(F)C1)Oc1c(Cl)cc(N2N=C(N)C(=C)NC2=O)cc1Cl
InChIInChI=1S/C20H20Cl2F2N6O3/c1-8(10-6-20(23,24)7-10)12(18(27)31)5-15(25)33-16-13(21)3-11(4-14(16)22)30-19(32)28-9(2)17(26)29-30/h3-5,8,10,25H,2,6-7H2,1H3,(H2,26,29)(H2,27,31)(H,28,32)/b12-5-,25-15+/t8-/m1/s1
InChIKeyZEFXGXOPSZDMDX-DXZPTZITSA-N
MW501.32 g/mol
LogP3.76
Rot. Bonds6

About [4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate

[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate (PubChem CID 157164430) has the molecular formula C20H20Cl2F2N6O3 and a molecular weight of 501.32 g/mol. Its IUPAC name is [4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate.

Molecular Properties

Compound Name[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate
PubChem CID157164430
Molecular FormulaC20H20Cl2F2N6O3
Molecular Weight501.32 g/mol
Exact Mass500.09
IUPAC Name[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate
SMILES[H]/N=C(\C=C(/C(N)=O)[C@H](C)C1CC(F)(F)C1)Oc1c(Cl)cc(N2N=C(N)C(=C)NC2=O)cc1Cl
InChIInChI=1S/C20H20Cl2F2N6O3/c1-8(10-6-20(23,24)7-10)12(18(27)31)5-15(25)33-16-13(21)3-11(4-14(16)22)30-19(32)28-9(2)17(26)29-30/h3-5,8,10,25H,2,6-7H2,1H3,(H2,26,29)(H2,27,31)(H,28,32)/b12-5-,25-15+/t8-/m1/s1
InChIKeyZEFXGXOPSZDMDX-DXZPTZITSA-N
XLogP3.76
TPSA146.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.32
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate?
The IUPAC name of [4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate (CID 157164430) is [4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate.
What is the SMILES notation for [4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate?
The canonical SMILES for [4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate is [H]/N=C(\C=C(/C(N)=O)[C@H](C)C1CC(F)(F)C1)Oc1c(Cl)cc(N2N=C(N)C(=C)NC2=O)cc1Cl.
What is the InChIKey of [4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate?
The InChIKey is ZEFXGXOPSZDMDX-DXZPTZITSA-N. The full InChI is InChI=1S/C20H20Cl2F2N6O3/c1-8(10-6-20(23,24)7-10)12(18(27)31)5-15(25)33-16-13(21)3-11(4-14(16)22)30-19(32)28-9(2)17(26)29-30/h3-5,8,10,25H,2,6-7H2,1H3,(H2,26,29)(H2,27,31)(H,28,32)/b12-5-,25-15+/t8-/m1/s1.
What are the key properties of [4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate?
[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate has a molecular weight of 501.32 g/mol, XLogP of 3.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4R)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate is sourced from PubChem (CID 157164430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).