2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

C25H23BrF3N5O3 — CID 126002582

IUPAC2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
SMILESCOCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c1C#N
InChIInChI=1S/C25H23BrF3N5O3/c1-14-8-17(16(3)34(14)19-7-5-6-18(9-19)25(27,28)29)11-31-33-22(35)13-37-24-20(10-30)21(12-36-4)23(26)15(2)32-24/h5-9,11H,12-13H2,1-4H3,(H,33,35)/b31-11+
InChIKeyGACRTTVKIDQVIA-QFDQHJFZSA-N
MW578.39 g/mol
LogP5.13
Rot. Bonds8

About 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126002582) has the molecular formula C25H23BrF3N5O3 and a molecular weight of 578.39 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
PubChem CID126002582
Molecular FormulaC25H23BrF3N5O3
Molecular Weight578.39 g/mol
Exact Mass577.09
IUPAC Name2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
SMILESCOCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c1C#N
InChIInChI=1S/C25H23BrF3N5O3/c1-14-8-17(16(3)34(14)19-7-5-6-18(9-19)25(27,28)29)11-31-33-22(35)13-37-24-20(10-30)21(12-36-4)23(26)15(2)32-24/h5-9,11H,12-13H2,1-4H3,(H,33,35)/b31-11+
InChIKeyGACRTTVKIDQVIA-QFDQHJFZSA-N
XLogP5.13
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.39
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (CID 126002582) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c1C#N.
What is the InChIKey of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is GACRTTVKIDQVIA-QFDQHJFZSA-N. The full InChI is InChI=1S/C25H23BrF3N5O3/c1-14-8-17(16(3)34(14)19-7-5-6-18(9-19)25(27,28)29)11-31-33-22(35)13-37-24-20(10-30)21(12-36-4)23(26)15(2)32-24/h5-9,11H,12-13H2,1-4H3,(H,33,35)/b31-11+.
What are the key properties of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 578.39 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126002582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).