(1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one

C124H162BBr4Cl2F4N13O13 — CID 160966758

About (1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one

(1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one (PubChem CID 160966758) has the molecular formula C124H162BBr4Cl2F4N13O13 and a molecular weight of 2520.06 g/mol. Its IUPAC name is (1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one.

Molecular Properties

• Compound Name: (1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one
• PubChem CID: 160966758
• Molecular Formula: C124H162BBr4Cl2F4N13O13
• Molecular Weight: 2520.06 g/mol
• Exact Mass: 2513.86
• IUPAC Name: (1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one
• SMILES: CC(C)(C)OC(=O)CCc1ccc(Br)cn1.CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@@H](CF)CC(=O)C(Cl)Cl)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@H](N)CF)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1.CC(C)NCc1ccc(Br)cn1.N#Cc1ccc(Br)cn1.NCc1ccc(Br)cn1
• InChI: InChI=1S/C27H37FN2O3.C23H35BFNO5.C22H26Cl2FNO2.C19H25FN2O.C12H16BrNO2.C9H13BrN2.C6H7BrN2.C6H3BrN2/c1-18(2)8-14-22-15-13-21(17-29-22)19-9-11-20(12-10-19)24-23(16-28)30(27(6,7)32-24)25(31)33-26(3,4)5;1-20(2,3)29-19(27)26-17(14-25)18(28-23(26,8)9)15-10-12-16(13-11-15)24-30-21(4,5)22(6,7)31-24;1-14(2)3-9-19-10-8-17(13-26-19)15-4-6-16(7-5-15)21(28)18(12-25)11-20(27)22(23)24;1-13(2)3-9-17-10-8-16(12-22-17)14-4-6-15(7-5-14)19(23)18(21)11-20;1-12(2,3)16-11(15)7-6-10-5-4-9(13)8-14-10;1-7(2)11-6-9-4-3-8(10)5-12-9;2*7-5-1-2-6(3-8)9-4-5/h9-13,15,17-18,23-24H,8,14,16H2,1-7H3;10-13,17-18H,14H2,1-9H3;4-8,10,13-14,18,21-22,28H,3,9,11-12H2,1-2H3;4-8,10,12-13,18-19,23H,3,9,11,21H2,1-2H3;4-5,8H,6-7H2,1-3H3;3-5,7,11H,6H2,1-2H3;1-2,4H,3,8H2;1-2,4H/t23-,24-;17-,18-;18-,21-;18-,19-;;;;/m1111..../s1
• InChIKey: SXSLSVBSYBVYGW-ZEEBFXDCSA-N
• XLogP: 28.95
• TPSA: 357.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2520.06
LogP ≤ 5	28.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one?

The IUPAC name of (1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one (CID 160966758) is (1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one.

What is the SMILES notation for (1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one?

The canonical SMILES for (1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one is CC(C)(C)OC(=O)CCc1ccc(Br)cn1.CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@@H](CF)CC(=O)C(Cl)Cl)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@H](N)CF)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1.CC(C)NCc1ccc(Br)cn1.N#Cc1ccc(Br)cn1.NCc1ccc(Br)cn1.

What is the InChIKey of (1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one?

The InChIKey is SXSLSVBSYBVYGW-ZEEBFXDCSA-N. The full InChI is InChI=1S/C27H37FN2O3.C23H35BFNO5.C22H26Cl2FNO2.C19H25FN2O.C12H16BrNO2.C9H13BrN2.C6H7BrN2.C6H3BrN2/c1-18(2)8-14-22-15-13-21(17-29-22)19-9-11-20(12-10-19)24-23(16-28)30(27(6,7)32-24)25(31)33-26(3,4)5;1-20(2,3)29-19(27)26-17(14-25)18(28-23(26,8)9)15-10-12-16(13-11-15)24-30-21(4,5)22(6,7)31-24;1-14(2)3-9-19-10-8-17(13-26-19)15-4-6-16(7-5-15)21(28)18(12-25)11-20(27)22(23)24;1-13(2)3-9-17-10-8-16(12-22-17)14-4-6-15(7-5-14)19(23)18(21)11-20;1-12(2,3)16-11(15)7-6-10-5-4-9(13)8-14-10;1-7(2)11-6-9-4-3-8(10)5-12-9;2*7-5-1-2-6(3-8)9-4-5/h9-13,15,17-18,23-24H,8,14,16H2,1-7H3;10-13,17-18H,14H2,1-9H3;4-8,10,13-14,18,21-22,28H,3,9,11-12H2,1-2H3;4-8,10,12-13,18-19,23H,3,9,11,21H2,1-2H3;4-5,8H,6-7H2,1-3H3;3-5,7,11H,6H2,1-2H3;1-2,4H,3,8H2;1-2,4H/t23-,24-;17-,18-;18-,21-;18-,19-;;;;/m1111..../s1.

What are the key properties of (1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one?

(1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one has a molecular weight of 2520.06 g/mol, XLogP of 28.95, 33 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-2-amino-3-fluoro-1-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]propan-1-ol;5-bromopyridine-2-carbonitrile;(5-bromo-2-pyridinyl)methanamine;N-[(5-bromo-2-pyridinyl)methyl]propan-2-amine;tert-butyl 3-(5-bromo-2-pyridinyl)propanoate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-4-(fluoromethyl)-5-hydroxy-5-[4-[6-(3-methylbutyl)-3-pyridinyl]phenyl]pentan-2-one is sourced from PubChem (CID 160966758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).