2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

C79H96F7IN18O9 — CID 160772964

About 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 160772964) has the molecular formula C79H96F7IN18O9 and a molecular weight of 1701.64 g/mol. Its IUPAC name is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 160772964
• Molecular Formula: C79H96F7IN18O9
• Molecular Weight: 1701.64 g/mol
• Exact Mass: 1700.65
• IUPAC Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
• SMILES: C1=CN=CC1.CC(C)(C)OC(=O)N1CCC(CI)C1.CC(C)(C)OC(=O)N1CCC(Cn2ccnc2)C1.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(Cn2ccnc2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CCC(Cn2ccnc2)C1.O=C(N1CCC(Cn2ccnc2)C1)C(F)(F)F
• InChI: InChI=1S/C21H19F2N5O3.C21H21F2N5O.C13H21N3O2.C10H12F3N3O.C10H18INO2.C4H5N/c22-15-1-2-16(17(23)9-15)18-3-4-20(28(30)31)19(25-18)10-21(29)27-7-5-14(12-27)11-26-8-6-24-13-26;22-15-1-2-16(17(23)9-15)19-4-3-18(24)20(26-19)10-21(29)28-7-5-14(12-28)11-27-8-6-25-13-27;1-13(2,3)18-12(17)16-6-4-11(9-16)8-15-7-5-14-10-15;11-10(12,13)9(17)16-3-1-8(6-16)5-15-4-2-14-7-15;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12;1-2-4-5-3-1/h1-4,6,8-9,13-14H,5,7,10-12H2;1-4,6,8-9,13-14H,5,7,10-12,24H2;5,7,10-11H,4,6,8-9H2,1-3H3;2,4,7-8H,1,3,5-6H2;8H,4-7H2,1-3H3;1,3-4H,2H2
• InChIKey: RZOGBEQSYWIWRP-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 298.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.64
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (CID 160772964) is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is C1=CN=CC1.CC(C)(C)OC(=O)N1CCC(CI)C1.CC(C)(C)OC(=O)N1CCC(Cn2ccnc2)C1.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(Cn2ccnc2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CCC(Cn2ccnc2)C1.O=C(N1CCC(Cn2ccnc2)C1)C(F)(F)F.

What is the InChIKey of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?

The InChIKey is RZOGBEQSYWIWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3.C21H21F2N5O.C13H21N3O2.C10H12F3N3O.C10H18INO2.C4H5N/c22-15-1-2-16(17(23)9-15)18-3-4-20(28(30)31)19(25-18)10-21(29)27-7-5-14(12-27)11-26-8-6-24-13-26;22-15-1-2-16(17(23)9-15)19-4-3-18(24)20(26-19)10-21(29)28-7-5-14(12-28)11-27-8-6-25-13-27;1-13(2,3)18-12(17)16-6-4-11(9-16)8-15-7-5-14-10-15;11-10(12,13)9(17)16-3-1-8(6-16)5-15-4-2-14-7-15;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12;1-2-4-5-3-1/h1-4,6,8-9,13-14H,5,7,10-12H2;1-4,6,8-9,13-14H,5,7,10-12,24H2;5,7,10-11H,4,6,8-9H2,1-3H3;2,4,7-8H,1,3,5-6H2;8H,4-7H2,1-3H3;1,3-4H,2H2.

What are the key properties of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 1701.64 g/mol, XLogP of 13.21, 16 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;tert-butyl 3-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate;tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone;3H-pyrrole;2,2,2-trifluoro-1-[3-(imidazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 160772964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).