2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile

C28H31FN6O — CID 155597294

About 2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile

2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile (PubChem CID 155597294) has the molecular formula C28H31FN6O and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile
• PubChem CID: 155597294
• Molecular Formula: C28H31FN6O
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.25
• IUPAC Name: 2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile
• SMILES: CNCC(C)c1ccc(C#N)cc1F.Cn1cc(-c2ccc(NC(=O)CC3=CCCC=C3)nc2)cn1
• InChI: InChI=1S/C17H18N4O.C11H13FN2/c1-21-12-15(11-19-21)14-7-8-16(18-10-14)20-17(22)9-13-5-3-2-4-6-13;1-8(7-14-2)10-4-3-9(6-13)5-11(10)12/h3,5-8,10-12H,2,4,9H2,1H3,(H,18,20,22);3-5,8,14H,7H2,1-2H3
• InChIKey: HCFBJWQRSDCSFV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile?

The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile (CID 155597294) is 2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile.

What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile?

The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile is CNCC(C)c1ccc(C#N)cc1F.Cn1cc(-c2ccc(NC(=O)CC3=CCCC=C3)nc2)cn1.

What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile?

The InChIKey is HCFBJWQRSDCSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O.C11H13FN2/c1-21-12-15(11-19-21)14-7-8-16(18-10-14)20-17(22)9-13-5-3-2-4-6-13;1-8(7-14-2)10-4-3-9(6-13)5-11(10)12/h3,5-8,10-12H,2,4,9H2,1H3,(H,18,20,22);3-5,8,14H,7H2,1-2H3.

What are the key properties of 2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile?

2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile has a molecular weight of 486.60 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;3-fluoro-4-[1-(methylamino)propan-2-yl]benzonitrile is sourced from PubChem (CID 155597294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).