2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

C29H34F4N6O2 — CID 167107645

About 2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 167107645) has the molecular formula C29H34F4N6O2 and a molecular weight of 574.62 g/mol. Its IUPAC name is 2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

• Compound Name: 2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
• PubChem CID: 167107645
• Molecular Formula: C29H34F4N6O2
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.27
• IUPAC Name: 2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
• SMILES: CCOc1cc(C(C)N2CC3(CC3)c3c(CNCCC(F)(F)F)cc(Cn4ccnc4NC)cc3C2=O)ncc1F
• InChI: InChI=1S/C29H34F4N6O2/c1-4-41-24-13-23(37-15-22(24)30)18(2)39-17-28(5-6-28)25-20(14-35-8-7-29(31,32)33)11-19(12-21(25)26(39)40)16-38-10-9-36-27(38)34-3/h9-13,15,18,35H,4-8,14,16-17H2,1-3H3,(H,34,36)
• InChIKey: QOYJZFRKXGBBMJ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

The IUPAC name of 2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (CID 167107645) is 2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

What is the SMILES notation for 2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

The canonical SMILES for 2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is CCOc1cc(C(C)N2CC3(CC3)c3c(CNCCC(F)(F)F)cc(Cn4ccnc4NC)cc3C2=O)ncc1F.

What is the InChIKey of 2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

The InChIKey is QOYJZFRKXGBBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N6O2/c1-4-41-24-13-23(37-15-22(24)30)18(2)39-17-28(5-6-28)25-20(14-35-8-7-29(31,32)33)11-19(12-21(25)26(39)40)16-38-10-9-36-27(38)34-3/h9-13,15,18,35H,4-8,14,16-17H2,1-3H3,(H,34,36).

What are the key properties of 2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 574.62 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 167107645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).