1-[3-[[2-[[3-methyl-1-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

C24H35F3N8O — CID 155270239

About 1-[3-[[2-[[3-methyl-1-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

1-[3-[[2-[[3-methyl-1-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 155270239) has the molecular formula C24H35F3N8O and a molecular weight of 508.59 g/mol. Its IUPAC name is 1-[3-[[2-[[3-methyl-1-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[[3-methyl-1-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
• PubChem CID: 155270239
• Molecular Formula: C24H35F3N8O
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.29
• IUPAC Name: 1-[3-[[2-[[3-methyl-1-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
• SMILES: Cc1nn([C@@H]2CCN(C(C)C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
• InChI: InChI=1S/C24H35F3N8O/c1-16(2)34-12-8-18(14-34)35-15-20(17(3)32-35)30-23-29-13-19(24(25,26)27)22(31-23)28-9-6-11-33-10-5-4-7-21(33)36/h13,15-16,18H,4-12,14H2,1-3H3,(H2,28,29,30,31)/t18-/m1/s1
• InChIKey: GDPOPSPNZKXGRT-GOSISDBHSA-N
• XLogP: 4.21
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.21
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-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?

The IUPAC name of 1-[3-[[2-[[3-methyl-1-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 155270239) is 1-[3-[[2-[[3-methyl-1-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

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

The canonical SMILES for 1-[3-[[2-[[3-methyl-1-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is Cc1nn([C@@H]2CCN(C(C)C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.

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

The InChIKey is GDPOPSPNZKXGRT-GOSISDBHSA-N. The full InChI is InChI=1S/C24H35F3N8O/c1-16(2)34-12-8-18(14-34)35-15-20(17(3)32-35)30-23-29-13-19(24(25,26)27)22(31-23)28-9-6-11-33-10-5-4-7-21(33)36/h13,15-16,18H,4-12,14H2,1-3H3,(H2,28,29,30,31)/t18-/m1/s1.

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

1-[3-[[2-[[3-methyl-1-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 508.59 g/mol, XLogP of 4.21, 9 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-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155270239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).