4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide

C29H28Br2F2N10O9S2 — CID 160663931

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[2H]C1([2H])CC(Nc2nonc2/C(=N\c2ccc(F)c(Br)c2)NO)CC([2H])([2H])S1(=O)=O.[2H]N(c1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CC([2H])([2H])S(=O)(=O)C([2H])([2H])C1
InChIInChI=1S/C15H13BrFN5O5S.C14H15BrFN5O4S/c16-10-7-9(1-2-11(10)17)22-14(21-26-15(22)23)12-13(20-27-19-12)18-8-3-5-28(24,25)6-4-8;15-10-7-9(1-2-11(10)16)18-13(19-22)12-14(21-25-20-12)17-8-3-5-26(23,24)6-4-8/h1-2,7-8H,3-6H2,(H,18,20);1-2,7-8,22H,3-6H2,(H,17,21)(H,18,19)/i2*5D2,6D2/hD
InChIKeyRMASBWJQLGBRAT-XTTFHJJVSA-N
MW931.60 g/mol
LogP3.78
Rot. Bonds8

About 4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide

4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 160663931) has the molecular formula C29H28Br2F2N10O9S2 and a molecular weight of 931.60 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID160663931
Molecular FormulaC29H28Br2F2N10O9S2
Molecular Weight931.60 g/mol
Exact Mass929.04
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[2H]C1([2H])CC(Nc2nonc2/C(=N\c2ccc(F)c(Br)c2)NO)CC([2H])([2H])S1(=O)=O.[2H]N(c1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CC([2H])([2H])S(=O)(=O)C([2H])([2H])C1
InChIInChI=1S/C15H13BrFN5O5S.C14H15BrFN5O4S/c16-10-7-9(1-2-11(10)17)22-14(21-26-15(22)23)12-13(20-27-19-12)18-8-3-5-28(24,25)6-4-8;15-10-7-9(1-2-11(10)16)18-13(19-22)12-14(21-25-20-12)17-8-3-5-26(23,24)6-4-8/h1-2,7-8H,3-6H2,(H,18,20);1-2,7-8,22H,3-6H2,(H,17,21)(H,18,19)/i2*5D2,6D2/hD
InChIKeyRMASBWJQLGBRAT-XTTFHJJVSA-N
XLogP3.78
TPSA262.83 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.60
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide (CID 160663931) is 4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide is [2H]C1([2H])CC(Nc2nonc2/C(=N\c2ccc(F)c(Br)c2)NO)CC([2H])([2H])S1(=O)=O.[2H]N(c1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CC([2H])([2H])S(=O)(=O)C([2H])([2H])C1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is RMASBWJQLGBRAT-XTTFHJJVSA-N. The full InChI is InChI=1S/C15H13BrFN5O5S.C14H15BrFN5O4S/c16-10-7-9(1-2-11(10)17)22-14(21-26-15(22)23)12-13(20-27-19-12)18-8-3-5-28(24,25)6-4-8;15-10-7-9(1-2-11(10)16)18-13(19-22)12-14(21-25-20-12)17-8-3-5-26(23,24)6-4-8/h1-2,7-8H,3-6H2,(H,18,20);1-2,7-8,22H,3-6H2,(H,17,21)(H,18,19)/i2*5D2,6D2/hD.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide?
4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 931.60 g/mol, XLogP of 3.78, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-[deuterio-(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 160663931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).