4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile

C29H26FN5O4 — CID 160767125

IUPAC4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile
SMILESCCC(=O)c1ccc(CC(=O)C(Cc2ccn(C)n2)n2cc(OC)c(-c3cc(F)ccc3C#N)cc2=O)cn1
InChIInChI=1S/C29H26FN5O4/c1-4-26(36)24-8-5-18(16-32-24)11-27(37)25(13-21-9-10-34(2)33-21)35-17-28(39-3)23(14-29(35)38)22-12-20(30)7-6-19(22)15-31/h5-10,12,14,16-17,25H,4,11,13H2,1-3H3
InChIKeyRYVBEILHRLFSNF-UHFFFAOYSA-N
MW527.56 g/mol
LogP3.85
Rot. Bonds10

About 4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile

4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile (PubChem CID 160767125) has the molecular formula C29H26FN5O4 and a molecular weight of 527.56 g/mol. Its IUPAC name is 4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile
PubChem CID160767125
Molecular FormulaC29H26FN5O4
Molecular Weight527.56 g/mol
Exact Mass527.20
IUPAC Name4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile
SMILESCCC(=O)c1ccc(CC(=O)C(Cc2ccn(C)n2)n2cc(OC)c(-c3cc(F)ccc3C#N)cc2=O)cn1
InChIInChI=1S/C29H26FN5O4/c1-4-26(36)24-8-5-18(16-32-24)11-27(37)25(13-21-9-10-34(2)33-21)35-17-28(39-3)23(14-29(35)38)22-12-20(30)7-6-19(22)15-31/h5-10,12,14,16-17,25H,4,11,13H2,1-3H3
InChIKeyRYVBEILHRLFSNF-UHFFFAOYSA-N
XLogP3.85
TPSA119.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile (CID 160767125) is 4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile is CCC(=O)c1ccc(CC(=O)C(Cc2ccn(C)n2)n2cc(OC)c(-c3cc(F)ccc3C#N)cc2=O)cn1.
What is the InChIKey of 4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile?
The InChIKey is RYVBEILHRLFSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O4/c1-4-26(36)24-8-5-18(16-32-24)11-27(37)25(13-21-9-10-34(2)33-21)35-17-28(39-3)23(14-29(35)38)22-12-20(30)7-6-19(22)15-31/h5-10,12,14,16-17,25H,4,11,13H2,1-3H3.
What are the key properties of 4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile?
4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile has a molecular weight of 527.56 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile is sourced from PubChem (CID 160767125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).