4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one

C26H23F5N4O — CID 174229217

About 4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one

4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 174229217) has the molecular formula C26H23F5N4O and a molecular weight of 502.49 g/mol. Its IUPAC name is 4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 174229217
• Molecular Formula: C26H23F5N4O
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.18
• IUPAC Name: 4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: CC=C(c1ccnc(-c2cc(F)c(C(C)Nc3nccc4c3CN(CC)C4=O)cc2F)c1)C(F)(F)F
• InChI: InChI=1S/C26H23F5N4O/c1-4-20(26(29,30)31)15-6-8-32-23(10-15)18-12-21(27)17(11-22(18)28)14(3)34-24-19-13-35(5-2)25(36)16(19)7-9-33-24/h4,6-12,14H,5,13H2,1-3H3,(H,33,34)
• InChIKey: WMULMKKVTNSIJF-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one (CID 174229217) is 4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one is CC=C(c1ccnc(-c2cc(F)c(C(C)Nc3nccc4c3CN(CC)C4=O)cc2F)c1)C(F)(F)F.

What is the InChIKey of 4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?

The InChIKey is WMULMKKVTNSIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N4O/c1-4-20(26(29,30)31)15-6-8-32-23(10-15)18-12-21(27)17(11-22(18)28)14(3)34-24-19-13-35(5-2)25(36)16(19)7-9-33-24/h4,6-12,14H,5,13H2,1-3H3,(H,33,34).

What are the key properties of 4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?

4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 502.49 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 174229217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).