3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide

C27H26FN7O4 — CID 178109015

IUPAC3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide
SMILESCCc1cc(-c2ccc(-n3c(OC)nn(C)c3=O)cc2)c(F)c(N2CCN(c3cccc(C(N)=O)c3)C2=O)n1
InChIInChI=1S/C27H26FN7O4/c1-4-18-15-21(16-8-10-19(11-9-16)35-25(39-3)31-32(2)26(35)37)22(28)24(30-18)34-13-12-33(27(34)38)20-7-5-6-17(14-20)23(29)36/h5-11,14-15H,4,12-13H2,1-3H3,(H2,29,36)
InChIKeyMKAKACKKNXVZOR-UHFFFAOYSA-N
MW531.55 g/mol
LogP2.89
Rot. Bonds7

About 3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide

3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide (PubChem CID 178109015) has the molecular formula C27H26FN7O4 and a molecular weight of 531.55 g/mol. Its IUPAC name is 3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide
PubChem CID178109015
Molecular FormulaC27H26FN7O4
Molecular Weight531.55 g/mol
Exact Mass531.20
IUPAC Name3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide
SMILESCCc1cc(-c2ccc(-n3c(OC)nn(C)c3=O)cc2)c(F)c(N2CCN(c3cccc(C(N)=O)c3)C2=O)n1
InChIInChI=1S/C27H26FN7O4/c1-4-18-15-21(16-8-10-19(11-9-16)35-25(39-3)31-32(2)26(35)37)22(28)24(30-18)34-13-12-33(27(34)38)20-7-5-6-17(14-20)23(29)36/h5-11,14-15H,4,12-13H2,1-3H3,(H2,29,36)
InChIKeyMKAKACKKNXVZOR-UHFFFAOYSA-N
XLogP2.89
TPSA128.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide?
The IUPAC name of 3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide (CID 178109015) is 3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide.
What is the SMILES notation for 3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide?
The canonical SMILES for 3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide is CCc1cc(-c2ccc(-n3c(OC)nn(C)c3=O)cc2)c(F)c(N2CCN(c3cccc(C(N)=O)c3)C2=O)n1.
What is the InChIKey of 3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide?
The InChIKey is MKAKACKKNXVZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O4/c1-4-18-15-21(16-8-10-19(11-9-16)35-25(39-3)31-32(2)26(35)37)22(28)24(30-18)34-13-12-33(27(34)38)20-7-5-6-17(14-20)23(29)36/h5-11,14-15H,4,12-13H2,1-3H3,(H2,29,36).
What are the key properties of 3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide?
3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide has a molecular weight of 531.55 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-ethyl-3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]benzamide is sourced from PubChem (CID 178109015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).