N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone

C77H95BCl2F9N13O12 — CID 159984564

About N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone

N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone (PubChem CID 159984564) has the molecular formula C77H95BCl2F9N13O12 and a molecular weight of 1647.39 g/mol. Its IUPAC name is N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone
• PubChem CID: 159984564
• Molecular Formula: C77H95BCl2F9N13O12
• Molecular Weight: 1647.39 g/mol
• Exact Mass: 1645.65
• IUPAC Name: N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone
• SMILES: CC(C)(C)OC(=O)CCc1ncc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1.CC(C)(C)OC(=O)CCc1ncc(Cl)cn1.CC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](CF)N1C(=O)C(F)F.NCc1ncc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1.NCc1ncc(Cl)cn1
• InChI: InChI=1S/C25H30F3N3O4.C20H27BF3NO4.C16H17F3N4O2.C11H15ClN2O2.C5H6ClN3/c1-24(2,3)34-20(32)11-10-19-29-13-17(14-30-19)15-6-8-16(9-7-15)21-18(12-26)31(23(33)22(27)28)25(4,5)35-21;1-18(2)19(3,4)29-21(28-18)13-9-7-12(8-10-13)15-14(11-22)25(17(26)16(23)24)20(5,6)27-15;17-5-12(23-16(25)15(18)19)14(24)10-3-1-9(2-4-10)11-7-21-13(6-20)22-8-11;1-11(2,3)16-10(15)5-4-9-13-6-8(12)7-14-9;6-4-2-8-5(1-7)9-3-4/h6-9,13-14,18,21-22H,10-12H2,1-5H3;7-10,14-16H,11H2,1-6H3;1-4,7-8,12,14-15,24H,5-6,20H2,(H,23,25);6-7H,4-5H2,1-3H3;2-3H,1,7H2/t18-,21-;14-,15-;12-,14-;;/m111../s1
• InChIKey: OGEAFTXPDIIKJU-DNZOZDNZSA-N
• XLogP: 12.23
• TPSA: 334.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.39
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone?

The IUPAC name of N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone (CID 159984564) is N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone.

What is the SMILES notation for N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone?

The canonical SMILES for N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone is CC(C)(C)OC(=O)CCc1ncc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1.CC(C)(C)OC(=O)CCc1ncc(Cl)cn1.CC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](CF)N1C(=O)C(F)F.NCc1ncc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1.NCc1ncc(Cl)cn1.

What is the InChIKey of N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone?

The InChIKey is OGEAFTXPDIIKJU-DNZOZDNZSA-N. The full InChI is InChI=1S/C25H30F3N3O4.C20H27BF3NO4.C16H17F3N4O2.C11H15ClN2O2.C5H6ClN3/c1-24(2,3)34-20(32)11-10-19-29-13-17(14-30-19)15-6-8-16(9-7-15)21-18(12-26)31(23(33)22(27)28)25(4,5)35-21;1-18(2)19(3,4)29-21(28-18)13-9-7-12(8-10-13)15-14(11-22)25(17(26)16(23)24)20(5,6)27-15;17-5-12(23-16(25)15(18)19)14(24)10-3-1-9(2-4-10)11-7-21-13(6-20)22-8-11;1-11(2,3)16-10(15)5-4-9-13-6-8(12)7-14-9;6-4-2-8-5(1-7)9-3-4/h6-9,13-14,18,21-22H,10-12H2,1-5H3;7-10,14-16H,11H2,1-6H3;1-4,7-8,12,14-15,24H,5-6,20H2,(H,23,25);6-7H,4-5H2,1-3H3;2-3H,1,7H2/t18-,21-;14-,15-;12-,14-;;/m111../s1.

What are the key properties of N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone?

N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 1647.39 g/mol, XLogP of 12.23, 22 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[4-[2-(aminomethyl)pyrimidin-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;tert-butyl 3-(5-chloropyrimidin-2-yl)propanoate;tert-butyl 3-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyrimidin-2-yl]propanoate;(5-chloropyrimidin-2-yl)methanamine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 159984564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).