3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one

C26H25F5N6O2 — CID 144502053

About 3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one

3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one (PubChem CID 144502053) has the molecular formula C26H25F5N6O2 and a molecular weight of 548.52 g/mol. Its IUPAC name is 3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one
• PubChem CID: 144502053
• Molecular Formula: C26H25F5N6O2
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.20
• IUPAC Name: 3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one
• SMILES: C=C(NCCC(=O)N1CCOCC1)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C26H25F5N6O2/c1-16(33-5-4-24(38)37-6-8-39-9-7-37)22-12-23(34-14-17-2-3-20(27)11-21(17)28)36-25(35-22)18-10-19(15-32-13-18)26(29,30)31/h2-3,10-13,15,33H,1,4-9,14H2,(H,34,35,36)
• InChIKey: UKLIJKQSIBTRCV-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one?

The IUPAC name of 3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one (CID 144502053) is 3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one.

What is the SMILES notation for 3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one?

The canonical SMILES for 3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one is C=C(NCCC(=O)N1CCOCC1)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1.

What is the InChIKey of 3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one?

The InChIKey is UKLIJKQSIBTRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N6O2/c1-16(33-5-4-24(38)37-6-8-39-9-7-37)22-12-23(34-14-17-2-3-20(27)11-21(17)28)36-25(35-22)18-10-19(15-32-13-18)26(29,30)31/h2-3,10-13,15,33H,1,4-9,14H2,(H,34,35,36).

What are the key properties of 3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one?

3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one has a molecular weight of 548.52 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 144502053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).