N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine

C25H31F5N6O2 — CID 176974388

About N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine

N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine (PubChem CID 176974388) has the molecular formula C25H31F5N6O2 and a molecular weight of 542.55 g/mol. Its IUPAC name is N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine.

Molecular Properties

• Compound Name: N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine
• PubChem CID: 176974388
• Molecular Formula: C25H31F5N6O2
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine
• SMILES: C/C=N/C(=C/C(C)F)c1nc2c3c(nc(OC[C@]4(CC)C[C@@H](F)CN4C)nc3c1F)N(CC(F)F)CCO2
• InChI: InChI=1S/C25H31F5N6O2/c1-5-25(10-15(27)11-35(25)4)13-38-24-33-21-18-22(34-24)36(12-17(28)29)7-8-37-23(18)32-20(19(21)30)16(31-6-2)9-14(3)26/h6,9,14-15,17H,5,7-8,10-13H2,1-4H3/b16-9+,31-6+/t14?,15-,25+/m1/s1
• InChIKey: VRZGPYKMZZFSOD-DOEMFREKSA-N
• XLogP: 4.62
• TPSA: 75.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine?

The IUPAC name of N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine (CID 176974388) is N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine.

What is the SMILES notation for N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine?

The canonical SMILES for N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine is C/C=N/C(=C/C(C)F)c1nc2c3c(nc(OC[C@]4(CC)C[C@@H](F)CN4C)nc3c1F)N(CC(F)F)CCO2.

What is the InChIKey of N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine?

The InChIKey is VRZGPYKMZZFSOD-DOEMFREKSA-N. The full InChI is InChI=1S/C25H31F5N6O2/c1-5-25(10-15(27)11-35(25)4)13-38-24-33-21-18-22(34-24)36(12-17(28)29)7-8-37-23(18)32-20(19(21)30)16(31-6-2)9-14(3)26/h6,9,14-15,17H,5,7-8,10-13H2,1-4H3/b16-9+,31-6+/t14?,15-,25+/m1/s1.

What are the key properties of N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine?

N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine has a molecular weight of 542.55 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine is sourced from PubChem (CID 176974388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).