tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C74H88BCl2F12N13O12 — CID 160615632

About tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 160615632) has the molecular formula C74H88BCl2F12N13O12 and a molecular weight of 1661.29 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 160615632
• Molecular Formula: C74H88BCl2F12N13O12
• Molecular Weight: 1661.29 g/mol
• Exact Mass: 1659.60
• IUPAC Name: tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C2CC2)N1C(=O)OC(C)(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)N1C(=O)OC(C)(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.OB(O)C1CC1
• InChI: InChI=1S/C26H30F4N4O3.C23H25ClF4N4O3.C11H8ClF3N4.C11H18FNO4.C3H7BO2/c1-14-19(27)10-21(34(14)24(36)37-25(2,3)4)22(35)8-7-16-9-20(31-13-18(16)15-5-6-15)17-11-32-23(33-12-17)26(28,29)30;1-12-16(25)8-18(32(12)21(34)35-22(2,3)4)19(33)6-5-13-7-17(29-11-15(13)24)14-9-30-20(31-10-14)23(26,27)28;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;1-6-7(12)5-8(9(14)15)13(6)10(16)17-11(2,3)4;5-4(6)3-1-2-3/h9,11-15,19,21H,5-8,10H2,1-4H3;7,9-12,16,18H,5-6,8H2,1-4H3;1,3-5H,2,16H2;6-8H,5H2,1-4H3,(H,14,15);3,5-6H,1-2H2/t14-,19+,21-;12-,16+,18-;;6-,7+,8-;/m00.0./s1
• InChIKey: RGAYFYYOJRPEHQ-YKOKIBENSA-N
• XLogP: 15.22
• TPSA: 342.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1661.29
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 160615632) is tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C2CC2)N1C(=O)OC(C)(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)N1C(=O)OC(C)(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.OB(O)C1CC1.

What is the InChIKey of tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is RGAYFYYOJRPEHQ-YKOKIBENSA-N. The full InChI is InChI=1S/C26H30F4N4O3.C23H25ClF4N4O3.C11H8ClF3N4.C11H18FNO4.C3H7BO2/c1-14-19(27)10-21(34(14)24(36)37-25(2,3)4)22(35)8-7-16-9-20(31-13-18(16)15-5-6-15)17-11-32-23(33-12-17)26(28,29)30;1-12-16(25)8-18(32(12)21(34)35-22(2,3)4)19(33)6-5-13-7-17(29-11-15(13)24)14-9-30-20(31-10-14)23(26,27)28;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;1-6-7(12)5-8(9(14)15)13(6)10(16)17-11(2,3)4;5-4(6)3-1-2-3/h9,11-15,19,21H,5-8,10H2,1-4H3;7,9-12,16,18H,5-6,8H2,1-4H3;1,3-5H,2,16H2;6-8H,5H2,1-4H3,(H,14,15);3,5-6H,1-2H2/t14-,19+,21-;12-,16+,18-;;6-,7+,8-;/m00.0./s1.

What are the key properties of tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1661.29 g/mol, XLogP of 15.22, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160615632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).