5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine

C26H24ClF4N7 — CID 130255645

About 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine

5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine (PubChem CID 130255645) has the molecular formula C26H24ClF4N7 and a molecular weight of 545.97 g/mol. Its IUPAC name is 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
• PubChem CID: 130255645
• Molecular Formula: C26H24ClF4N7
• Molecular Weight: 545.97 g/mol
• Exact Mass: 545.17
• IUPAC Name: 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
• SMILES: CNc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)c1-c1ccc(Cl)nc1
• InChI: InChI=1S/C26H24ClF4N7/c1-32-23-22(17-4-6-21(27)33-12-17)25(35-14-34-23)38-9-7-15(8-10-38)24-36-20(13-37(24)2)16-3-5-19(28)18(11-16)26(29,30)31/h3-6,11-15H,7-10H2,1-2H3,(H,32,34,35)
• InChIKey: LXVBOEGISGMIFO-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.97
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?

The IUPAC name of 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine (CID 130255645) is 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine.

What is the SMILES notation for 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?

The canonical SMILES for 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine is CNc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)c1-c1ccc(Cl)nc1.

What is the InChIKey of 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?

The InChIKey is LXVBOEGISGMIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF4N7/c1-32-23-22(17-4-6-21(27)33-12-17)25(35-14-34-23)38-9-7-15(8-10-38)24-36-20(13-37(24)2)16-3-5-19(28)18(11-16)26(29,30)31/h3-6,11-15H,7-10H2,1-2H3,(H,32,34,35).

What are the key properties of 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?

5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine has a molecular weight of 545.97 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 130255645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).