2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

C26H31F3N8O — CID 123888967

About 2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 123888967) has the molecular formula C26H31F3N8O and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
• PubChem CID: 123888967
• Molecular Formula: C26H31F3N8O
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.26
• IUPAC Name: 2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
• SMILES: C/N=C/CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1
• InChI: InChI=1S/C26H31F3N8O/c1-31-10-13-36-11-8-21(9-12-36)37-17-20(15-33-37)34-25-32-16-22(26(27,28)29)23(35-25)7-6-18-4-2-3-5-19(18)14-24(30)38/h2-5,10,15-17,21H,6-9,11-14H2,1H3,(H2,30,38)(H,32,34,35)/b31-10+
• InChIKey: UVMMIRUYHNIMGZ-VNTWQREPSA-N
• XLogP: 3.59
• TPSA: 114.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?

The IUPAC name of 2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 123888967) is 2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

What is the SMILES notation for 2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?

The canonical SMILES for 2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is C/N=C/CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1.

What is the InChIKey of 2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?

The InChIKey is UVMMIRUYHNIMGZ-VNTWQREPSA-N. The full InChI is InChI=1S/C26H31F3N8O/c1-31-10-13-36-11-8-21(9-12-36)37-17-20(15-33-37)34-25-32-16-22(26(27,28)29)23(35-25)7-6-18-4-2-3-5-19(18)14-24(30)38/h2-5,10,15-17,21H,6-9,11-14H2,1H3,(H2,30,38)(H,32,34,35)/b31-10+.

What are the key properties of 2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?

2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 528.58 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 123888967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).