1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one

C23H33F3N8O — CID 155270350

About 1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one

1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one (PubChem CID 155270350) has the molecular formula C23H33F3N8O and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
• PubChem CID: 155270350
• Molecular Formula: C23H33F3N8O
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.27
• IUPAC Name: 1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
• SMILES: Cc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=O)n1
• InChI: InChI=1S/C23H33F3N8O/c1-16-19(15-34(31-16)17-8-12-32(2)14-17)29-22-28-13-18(23(24,25)26)21(30-22)27-9-6-11-33-10-5-3-4-7-20(33)35/h13,15,17H,3-12,14H2,1-2H3,(H2,27,28,29,30)
• InChIKey: HWOSZMMHARMXRL-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?

The IUPAC name of 1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one (CID 155270350) is 1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one.

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

The canonical SMILES for 1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one is Cc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=O)n1.

What is the InChIKey of 1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?

The InChIKey is HWOSZMMHARMXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N8O/c1-16-19(15-34(31-16)17-8-12-32(2)14-17)29-22-28-13-18(23(24,25)26)21(30-22)27-9-6-11-33-10-5-3-4-7-20(33)35/h13,15,17H,3-12,14H2,1-2H3,(H2,27,28,29,30).

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

1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one has a molecular weight of 494.57 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one is sourced from PubChem (CID 155270350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).