1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone

C23H28FN5O — CID 149206774

About 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone

1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone (PubChem CID 149206774) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
• PubChem CID: 149206774
• Molecular Formula: C23H28FN5O
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.23
• IUPAC Name: 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
• SMILES: CC(C)CN1CCC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3nn2)CC1
• InChI: InChI=1S/C23H28FN5O/c1-16(2)14-29-8-6-23(24,7-9-29)22(30)12-20-11-18-10-17(4-5-21(18)27-26-20)19-13-25-28(3)15-19/h4-5,10-11,13,15-16H,6-9,12,14H2,1-3H3
• InChIKey: XFTQHRQWAGJUGD-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone?

The IUPAC name of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone (CID 149206774) is 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone.

What is the SMILES notation for 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone?

The canonical SMILES for 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone is CC(C)CN1CCC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3nn2)CC1.

What is the InChIKey of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone?

The InChIKey is XFTQHRQWAGJUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-16(2)14-29-8-6-23(24,7-9-29)22(30)12-20-11-18-10-17(4-5-21(18)27-26-20)19-13-25-28(3)15-19/h4-5,10-11,13,15-16H,6-9,12,14H2,1-3H3.

What are the key properties of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone?

1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone has a molecular weight of 409.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone is sourced from PubChem (CID 149206774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).