1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C25H29F4N7O2 — CID 10030075

About 1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 10030075) has the molecular formula C25H29F4N7O2 and a molecular weight of 535.55 g/mol. Its IUPAC name is 1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 10030075
• Molecular Formula: C25H29F4N7O2
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.23
• IUPAC Name: 1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• SMILES: CN(C)CCNc1nccc(-c2c(-c3ccc(F)c(C(F)(F)F)c3)n[nH]c2C2CCN(C(=O)CO)CC2)n1
• InChI: InChI=1S/C25H29F4N7O2/c1-35(2)12-9-31-24-30-8-5-19(32-24)21-22(15-6-10-36(11-7-15)20(38)14-37)33-34-23(21)16-3-4-18(26)17(13-16)25(27,28)29/h3-5,8,13,15,37H,6-7,9-12,14H2,1-2H3,(H,33,34)(H,30,31,32)
• InChIKey: CKBYBKBBEDCCJJ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 10030075) is 1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is CN(C)CCNc1nccc(-c2c(-c3ccc(F)c(C(F)(F)F)c3)n[nH]c2C2CCN(C(=O)CO)CC2)n1.

What is the InChIKey of 1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The InChIKey is CKBYBKBBEDCCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N7O2/c1-35(2)12-9-31-24-30-8-5-19(32-24)21-22(15-6-10-36(11-7-15)20(38)14-37)33-34-23(21)16-3-4-18(26)17(13-16)25(27,28)29/h3-5,8,13,15,37H,6-7,9-12,14H2,1-2H3,(H,33,34)(H,30,31,32).

What are the key properties of 1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 535.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 10030075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).