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

C25H22ClF4N7 — CID 89445368

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

5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 89445368) has the molecular formula C25H22ClF4N7 and a molecular weight of 531.95 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]pyrimidin-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]pyrimidin-4-amine
• PubChem CID: 89445368
• Molecular Formula: C25H22ClF4N7
• Molecular Weight: 531.95 g/mol
• Exact Mass: 531.16
• IUPAC Name: 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
• SMILES: Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(Cl)nc2)CC1
• InChI: InChI=1S/C25H22ClF4N7/c1-36-12-19(15-2-4-18(27)17(10-15)25(28,29)30)35-23(36)14-6-8-37(9-7-14)24-21(22(31)33-13-34-24)16-3-5-20(26)32-11-16/h2-5,10-14H,6-9H2,1H3,(H2,31,33,34)
• InChIKey: AQVDRSMSOUSZDG-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.95
LogP ≤ 5	5.72
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]pyrimidin-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]pyrimidin-4-amine (CID 89445368) is 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-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]pyrimidin-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]pyrimidin-4-amine is Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(Cl)nc2)CC1.

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]pyrimidin-4-amine?

The InChIKey is AQVDRSMSOUSZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N7/c1-36-12-19(15-2-4-18(27)17(10-15)25(28,29)30)35-23(36)14-6-8-37(9-7-14)24-21(22(31)33-13-34-24)16-3-5-20(26)32-11-16/h2-5,10-14H,6-9H2,1H3,(H2,31,33,34).

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]pyrimidin-4-amine?

5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 531.95 g/mol, XLogP of 5.72, 4 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]pyrimidin-4-amine is sourced from PubChem (CID 89445368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).