2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile

C31H29FN4O4 — CID 147173187

About 2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile

2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile (PubChem CID 147173187) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile
• PubChem CID: 147173187
• Molecular Formula: C31H29FN4O4
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile
• SMILES: CCC(=O)c1ccc(CC(=O)C(Cc2ccn(C)n2)n2cc(OC)c(-c3cc(C)ccc3C#N)cc2=O)cc1F
• InChI: InChI=1S/C31H29FN4O4/c1-5-28(37)23-9-7-20(13-26(23)32)14-29(38)27(15-22-10-11-35(3)34-22)36-18-30(40-4)25(16-31(36)39)24-12-19(2)6-8-21(24)17-33/h6-13,16,18,27H,5,14-15H2,1-4H3
• InChIKey: BYCXDPNLKZHRBU-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 106.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile?

The IUPAC name of 2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile (CID 147173187) is 2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile.

What is the SMILES notation for 2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile?

The canonical SMILES for 2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile is CCC(=O)c1ccc(CC(=O)C(Cc2ccn(C)n2)n2cc(OC)c(-c3cc(C)ccc3C#N)cc2=O)cc1F.

What is the InChIKey of 2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile?

The InChIKey is BYCXDPNLKZHRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-5-28(37)23-9-7-20(13-26(23)32)14-29(38)27(15-22-10-11-35(3)34-22)36-18-30(40-4)25(16-31(36)39)24-12-19(2)6-8-21(24)17-33/h6-13,16,18,27H,5,14-15H2,1-4H3.

What are the key properties of 2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile?

2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile has a molecular weight of 540.60 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(3-fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile is sourced from PubChem (CID 147173187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).