N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine

C21H30F2N4 — CID 97065536

About N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine

N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine (PubChem CID 97065536) has the molecular formula C21H30F2N4 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine.

Molecular Properties

• Compound Name: N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine
• PubChem CID: 97065536
• Molecular Formula: C21H30F2N4
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.24
• IUPAC Name: N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine
• SMILES: Cc1nn(-c2ccc(F)cc2F)c(C)c1CNCCN1C[C@H](C)C[C@H](C)C1
• InChI: InChI=1S/C21H30F2N4/c1-14-9-15(2)13-26(12-14)8-7-24-11-19-16(3)25-27(17(19)4)21-6-5-18(22)10-20(21)23/h5-6,10,14-15,24H,7-9,11-13H2,1-4H3/t14-,15+
• InChIKey: KVYGIGYLQLVEQX-GASCZTMLSA-N
• XLogP: 3.83
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine?

The IUPAC name of N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine (CID 97065536) is N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine.

What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine?

The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine is Cc1nn(-c2ccc(F)cc2F)c(C)c1CNCCN1C[C@H](C)C[C@H](C)C1.

What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine?

The InChIKey is KVYGIGYLQLVEQX-GASCZTMLSA-N. The full InChI is InChI=1S/C21H30F2N4/c1-14-9-15(2)13-26(12-14)8-7-24-11-19-16(3)25-27(17(19)4)21-6-5-18(22)10-20(21)23/h5-6,10,14-15,24H,7-9,11-13H2,1-4H3/t14-,15+.

What are the key properties of N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine?

N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine has a molecular weight of 376.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine is sourced from PubChem (CID 97065536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).