1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione

C27H24FN3O4 — CID 167552594

About 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione

1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione (PubChem CID 167552594) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione
• PubChem CID: 167552594
• Molecular Formula: C27H24FN3O4
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.18
• IUPAC Name: 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1-c1cn[nH]c1
• InChI: InChI=1S/C27H24FN3O4/c1-16-12-18(5-7-21(16)28)27-25(34-2)11-8-22(31-27)24(33)10-9-23(32)17-4-6-20(26(13-17)35-3)19-14-29-30-15-19/h4-8,11-15H,9-10H2,1-3H3,(H,29,30)
• InChIKey: HDYFBNXIUFOXGQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione?

The IUPAC name of 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione (CID 167552594) is 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione.

What is the SMILES notation for 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione?

The canonical SMILES for 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1-c1cn[nH]c1.

What is the InChIKey of 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione?

The InChIKey is HDYFBNXIUFOXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-16-12-18(5-7-21(16)28)27-25(34-2)11-8-22(31-27)24(33)10-9-23(32)17-4-6-20(26(13-17)35-3)19-14-29-30-15-19/h4-8,11-15H,9-10H2,1-3H3,(H,29,30).

What are the key properties of 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione?

1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione has a molecular weight of 473.50 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione is sourced from PubChem (CID 167552594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).