N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

C26H39F3N8O — CID 155414789

About N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 155414789) has the molecular formula C26H39F3N8O and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
• PubChem CID: 155414789
• Molecular Formula: C26H39F3N8O
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.32
• IUPAC Name: N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
• SMILES: Cc1nn(C2CCN(CC(C)C)CC2)cc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CCC2)n1
• InChI: InChI=1S/C26H39F3N8O/c1-17(2)15-36-12-8-20(9-13-36)37-16-22(18(3)35-37)33-25-32-14-21(26(27,28)29)23(34-25)30-10-5-11-31-24(38)19-6-4-7-19/h14,16-17,19-20H,4-13,15H2,1-3H3,(H,31,38)(H2,30,32,33,34)
• InChIKey: WOWADSMLXUKATP-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
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 N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?

The IUPAC name of N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 155414789) is N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

What is the SMILES notation for N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?

The canonical SMILES for N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is Cc1nn(C2CCN(CC(C)C)CC2)cc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CCC2)n1.

What is the InChIKey of N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?

The InChIKey is WOWADSMLXUKATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3N8O/c1-17(2)15-36-12-8-20(9-13-36)37-16-22(18(3)35-37)33-25-32-14-21(26(27,28)29)23(34-25)30-10-5-11-31-24(38)19-6-4-7-19/h14,16-17,19-20H,4-13,15H2,1-3H3,(H,31,38)(H2,30,32,33,34).

What are the key properties of N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?

N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 536.65 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 155414789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).