Ddr-trk-1

C₂₆H₂₃F₃N₆O — CID 121231414

About Ddr-trk-1

Ddr-trk-1 (PubChem CID 121231414) has the molecular formula C₂₆H₂₃F₃N₆O and a molecular weight of 492.51 g/mol. Its IUPAC name is (4R)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: Ddr-trk-1
• PubChem CID: 121231414
• Molecular Formula: C₂₆H₂₃F₃N₆O
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.19
• IUPAC Name: (4R)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)C[C@@H]4C)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C26H23F3N6O/c1-16-11-34(23-9-30-14-31-10-23)13-19-5-18(3-4-24(16)19)25(36)33-21-6-20(26(27,28)29)7-22(8-21)35-12-17(2)32-15-35/h3-10,12,14-16H,11,13H2,1-2H3,(H,33,36)/t16-/m0/s1
• InChIKey: CMJJZRAAQMUAFH-INIZCTEOSA-N
• XLogP: 5.37
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Ddr-trk-1?

The IUPAC name of Ddr-trk-1 (CID 121231414) is (4R)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for Ddr-trk-1?

The canonical SMILES for Ddr-trk-1 is Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)C[C@@H]4C)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of Ddr-trk-1?

The InChIKey is CMJJZRAAQMUAFH-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-16-11-34(23-9-30-14-31-10-23)13-19-5-18(3-4-24(16)19)25(36)33-21-6-20(26(27,28)29)7-22(8-21)35-12-17(2)32-15-35/h3-10,12,14-16H,11,13H2,1-2H3,(H,33,36)/t16-/m0/s1.

What are the key properties of Ddr-trk-1?

Ddr-trk-1 has a molecular weight of 492.51 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ddr-trk-1 is sourced from PubChem (CID 121231414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121231414 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.