3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide

C27H26FN7O4 — CID 178109449

IUPAC3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(N2C(=O)N(c3nccc(-c4ccc(-n5c(OC)nn(C)c5=O)cc4)c3F)C[C@@H]2C)c1
InChIInChI=1S/C27H26FN7O4/c1-16-15-33(27(38)34(16)20-7-5-6-18(14-20)24(36)29-2)23-22(28)21(12-13-30-23)17-8-10-19(11-9-17)35-25(39-4)31-32(3)26(35)37/h5-14,16H,15H2,1-4H3,(H,29,36)/t16-/m0/s1
InChIKeyDVTMKHBDXITRCO-INIZCTEOSA-N
MW531.55 g/mol
LogP2.98
Rot. Bonds6

About 3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide

3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide (PubChem CID 178109449) has the molecular formula C27H26FN7O4 and a molecular weight of 531.55 g/mol. Its IUPAC name is 3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide
PubChem CID178109449
Molecular FormulaC27H26FN7O4
Molecular Weight531.55 g/mol
Exact Mass531.20
IUPAC Name3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(N2C(=O)N(c3nccc(-c4ccc(-n5c(OC)nn(C)c5=O)cc4)c3F)C[C@@H]2C)c1
InChIInChI=1S/C27H26FN7O4/c1-16-15-33(27(38)34(16)20-7-5-6-18(14-20)24(36)29-2)23-22(28)21(12-13-30-23)17-8-10-19(11-9-17)35-25(39-4)31-32(3)26(35)37/h5-14,16H,15H2,1-4H3,(H,29,36)/t16-/m0/s1
InChIKeyDVTMKHBDXITRCO-INIZCTEOSA-N
XLogP2.98
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide?
The IUPAC name of 3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide (CID 178109449) is 3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide?
The canonical SMILES for 3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide is CNC(=O)c1cccc(N2C(=O)N(c3nccc(-c4ccc(-n5c(OC)nn(C)c5=O)cc4)c3F)C[C@@H]2C)c1.
What is the InChIKey of 3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide?
The InChIKey is DVTMKHBDXITRCO-INIZCTEOSA-N. The full InChI is InChI=1S/C27H26FN7O4/c1-16-15-33(27(38)34(16)20-7-5-6-18(14-20)24(36)29-2)23-22(28)21(12-13-30-23)17-8-10-19(11-9-17)35-25(39-4)31-32(3)26(35)37/h5-14,16H,15H2,1-4H3,(H,29,36)/t16-/m0/s1.
What are the key properties of 3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide?
3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide has a molecular weight of 531.55 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-3-[3-fluoro-4-[4-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 178109449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).