1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone

C28H25F3N6O2 — CID 166713302

About 1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone

1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone (PubChem CID 166713302) has the molecular formula C28H25F3N6O2 and a molecular weight of 534.54 g/mol. Its IUPAC name is 1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone
• PubChem CID: 166713302
• Molecular Formula: C28H25F3N6O2
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.20
• IUPAC Name: 1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone
• SMILES: CC(=O)c1cccc(C2CCN(c3cc(Nc4cc(OC(F)(F)F)ccn4)nc(-c4cccnc4)n3)CC2)c1
• InChI: InChI=1S/C28H25F3N6O2/c1-18(38)20-4-2-5-21(14-20)19-8-12-37(13-9-19)26-16-25(35-27(36-26)22-6-3-10-32-17-22)34-24-15-23(7-11-33-24)39-28(29,30)31/h2-7,10-11,14-17,19H,8-9,12-13H2,1H3,(H,33,34,35,36)
• InChIKey: AOCNKDDHVATVCN-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone?

The IUPAC name of 1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone (CID 166713302) is 1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone.

What is the SMILES notation for 1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone?

The canonical SMILES for 1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone is CC(=O)c1cccc(C2CCN(c3cc(Nc4cc(OC(F)(F)F)ccn4)nc(-c4cccnc4)n3)CC2)c1.

What is the InChIKey of 1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone?

The InChIKey is AOCNKDDHVATVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O2/c1-18(38)20-4-2-5-21(14-20)19-8-12-37(13-9-19)26-16-25(35-27(36-26)22-6-3-10-32-17-22)34-24-15-23(7-11-33-24)39-28(29,30)31/h2-7,10-11,14-17,19H,8-9,12-13H2,1H3,(H,33,34,35,36).

What are the key properties of 1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone?

1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone has a molecular weight of 534.54 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-4-yl]phenyl]ethanone is sourced from PubChem (CID 166713302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).