(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one

C66H55F14N8O2+ — CID 162043169

About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one (PubChem CID 162043169) has the molecular formula C66H55F14N8O2+ and a molecular weight of 1258.19 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one
• PubChem CID: 162043169
• Molecular Formula: C66H55F14N8O2+
• Molecular Weight: 1258.19 g/mol
• Exact Mass: 1257.42
• IUPAC Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one
• SMILES: C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)C[N+]2=C3C(C(C(F)(F)F)=N2)C2CC2C3(F)F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C3=CCCCC3)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C34H30F6N4O.C32H25F8N4O/c1-20(41)29-16-23(9-10-31(29)37)28-8-5-11-42-32(28)24(12-21-13-25(35)17-26(36)14-21)15-27(45)18-44-19-30(22-6-3-2-4-7-22)33(43-44)34(38,39)40;1-15(41)23-11-17(4-5-26(23)35)22-3-2-6-42-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(45)14-44-30-27(29(43-44)32(38,39)40)24-13-25(24)31(30,36)37/h5-6,8-11,13-14,16-17,19,24H,1-4,7,12,15,18,41H2;2-6,8-9,11-12,18,24-25,27H,1,7,10,13-14,41H2/q;+1/t24-;18-,24?,25?,27?/m11/s1
• InChIKey: HYTPPRBOFNPFPD-JNQSOHOGSA-N
• XLogP: 14.92
• TPSA: 145.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.19
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one?

The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one (CID 162043169) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)C[N+]2=C3C(C(C(F)(F)F)=N2)C2CC2C3(F)F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C3=CCCCC3)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one?

The InChIKey is HYTPPRBOFNPFPD-JNQSOHOGSA-N. The full InChI is InChI=1S/C34H30F6N4O.C32H25F8N4O/c1-20(41)29-16-23(9-10-31(29)37)28-8-5-11-42-32(28)24(12-21-13-25(35)17-26(36)14-21)15-27(45)18-44-19-30(22-6-3-2-4-7-22)33(43-44)34(38,39)40;1-15(41)23-11-17(4-5-26(23)35)22-3-2-6-42-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(45)14-44-30-27(29(43-44)32(38,39)40)24-13-25(24)31(30,36)37/h5-6,8-11,13-14,16-17,19,24H,1-4,7,12,15,18,41H2;2-6,8-9,11-12,18,24-25,27H,1,7,10,13-14,41H2/q;+1/t24-;18-,24?,25?,27?/m11/s1.

What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one?

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one has a molecular weight of 1258.19 g/mol, XLogP of 14.92, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]pentan-2-one is sourced from PubChem (CID 162043169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).