(1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid

C114H144Cl4F5N13O17 — CID 160994587

About (1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid

(1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid (PubChem CID 160994587) has the molecular formula C114H144Cl4F5N13O17 and a molecular weight of 2205.28 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid
• PubChem CID: 160994587
• Molecular Formula: C114H144Cl4F5N13O17
• Molecular Weight: 2205.28 g/mol
• Exact Mass: 2201.95
• IUPAC Name: (1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3ccc(C(=O)O)nc3)cc2)OC1(C)C.CCOC(=O)C(Cl)Cl.CN(C)C(=O)c1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1.CN(C)Cc1ccc(-c2ccc([C@@H](O)[C@@H](CF)CC(=O)C(Cl)Cl)cc2)cn1.CN(C)Cc1ccc(-c2ccc([C@@H](O)[C@H](N)CF)cc2)cn1.CN(C)Cc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1
• InChI: InChI=1S/C25H32FN3O4.C25H34FN3O3.C23H27FN2O5.C20H23Cl2FN2O2.C17H22FN3O.C4H6Cl2O2/c1-24(2,3)33-23(31)29-20(14-26)21(32-25(29,4)5)17-10-8-16(9-11-17)18-12-13-19(27-15-18)22(30)28(6)7;1-24(2,3)32-23(30)29-21(14-26)22(31-25(29,4)5)18-10-8-17(9-11-18)19-12-13-20(27-15-19)16-28(6)7;1-22(2,3)31-21(29)26-18(12-24)19(30-23(26,4)5)15-8-6-14(7-9-15)16-10-11-17(20(27)28)25-13-16;1-25(2)12-17-8-7-15(11-24-17)13-3-5-14(6-4-13)19(27)16(10-23)9-18(26)20(21)22;1-21(2)11-15-8-7-14(10-20-15)12-3-5-13(6-4-12)17(22)16(19)9-18;1-2-8-4(7)3(5)6/h8-13,15,20-21H,14H2,1-7H3;8-13,15,21-22H,14,16H2,1-7H3;6-11,13,18-19H,12H2,1-5H3,(H,27,28);3-8,11,16,19-20,27H,9-10,12H2,1-2H3;3-8,10,16-17,22H,9,11,19H2,1-2H3;3H,2H2,1H3/t20-,21-;21-,22-;18-,19-;16-,19-;16-,17-;/m11111./s1
• InChIKey: TVBOJYKCCVXEMR-XOUYNJCUSA-N
• XLogP: 22.54
• TPSA: 357.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2205.28
LogP ≤ 5	22.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid?

The IUPAC name of (1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid (CID 160994587) is (1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for (1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid?

The canonical SMILES for (1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3ccc(C(=O)O)nc3)cc2)OC1(C)C.CCOC(=O)C(Cl)Cl.CN(C)C(=O)c1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1.CN(C)Cc1ccc(-c2ccc([C@@H](O)[C@@H](CF)CC(=O)C(Cl)Cl)cc2)cn1.CN(C)Cc1ccc(-c2ccc([C@@H](O)[C@H](N)CF)cc2)cn1.CN(C)Cc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1.

What is the InChIKey of (1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid?

The InChIKey is TVBOJYKCCVXEMR-XOUYNJCUSA-N. The full InChI is InChI=1S/C25H32FN3O4.C25H34FN3O3.C23H27FN2O5.C20H23Cl2FN2O2.C17H22FN3O.C4H6Cl2O2/c1-24(2,3)33-23(31)29-20(14-26)21(32-25(29,4)5)17-10-8-16(9-11-17)18-12-13-19(27-15-18)22(30)28(6)7;1-24(2,3)32-23(30)29-21(14-26)22(31-25(29,4)5)18-10-8-17(9-11-18)19-12-13-20(27-15-19)16-28(6)7;1-22(2,3)31-21(29)26-18(12-24)19(30-23(26,4)5)15-8-6-14(7-9-15)16-10-11-17(20(27)28)25-13-16;1-25(2)12-17-8-7-15(11-24-17)13-3-5-14(6-4-13)19(27)16(10-23)9-18(26)20(21)22;1-21(2)11-15-8-7-14(10-20-15)12-3-5-13(6-4-12)17(22)16(19)9-18;1-2-8-4(7)3(5)6/h8-13,15,20-21H,14H2,1-7H3;8-13,15,21-22H,14,16H2,1-7H3;6-11,13,18-19H,12H2,1-5H3,(H,27,28);3-8,11,16,19-20,27H,9-10,12H2,1-2H3;3-8,10,16-17,22H,9,11,19H2,1-2H3;3H,2H2,1H3/t20-,21-;21-,22-;18-,19-;16-,19-;16-,17-;/m11111./s1.

What are the key properties of (1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid?

(1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 2205.28 g/mol, XLogP of 22.54, 30 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 160994587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).