1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one

C23H32F3N7O — CID 155270363

About 1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one (PubChem CID 155270363) has the molecular formula C23H32F3N7O and a molecular weight of 479.55 g/mol. Its IUPAC name is 1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 155270363
• Molecular Formula: C23H32F3N7O
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.26
• IUPAC Name: 1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one
• SMILES: Cc1nn(C2CCN(C)CC2)cc1Nc1cc(NCCCN2CCCC2=O)c(C(F)(F)F)cn1
• InChI: InChI=1S/C23H32F3N7O/c1-16-20(15-33(30-16)17-6-11-31(2)12-7-17)29-21-13-19(18(14-28-21)23(24,25)26)27-8-4-10-32-9-3-5-22(32)34/h13-15,17H,3-12H2,1-2H3,(H2,27,28,29)
• InChIKey: JNMSHPRVPWTWDU-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 78.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one (CID 155270363) is 1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one is Cc1nn(C2CCN(C)CC2)cc1Nc1cc(NCCCN2CCCC2=O)c(C(F)(F)F)cn1.

What is the InChIKey of 1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one?

The InChIKey is JNMSHPRVPWTWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N7O/c1-16-20(15-33(30-16)17-6-11-31(2)12-7-17)29-21-13-19(18(14-28-21)23(24,25)26)27-8-4-10-32-9-3-5-22(32)34/h13-15,17H,3-12H2,1-2H3,(H2,27,28,29).

What are the key properties of 1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one?

1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one has a molecular weight of 479.55 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 155270363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).