(2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C96H133B2Cl4F3I2N14O13 — CID 158710875

About (2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 158710875) has the molecular formula C96H133B2Cl4F3I2N14O13 and a molecular weight of 2165.44 g/mol. Its IUPAC name is (2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 158710875
• Molecular Formula: C96H133B2Cl4F3I2N14O13
• Molecular Weight: 2165.44 g/mol
• Exact Mass: 2162.72
• IUPAC Name: (2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: CC1(C)OB(C2=CCOCC2)OC1(C)C.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(Cl)nc(NC[C@@H](C)O)c3)c2)C1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC[C@@H](C)O)nc(C4=CCOCC4)c3)c2)C1.C[C@@H](O)CN.C[C@@H](O)CNc1cc(I)cc(Cl)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(I)cc(Cl)n1
• InChI: InChI=1S/C27H36N4O3.C22H29ClN4O2.C20H28BF3N2O3.C11H19BO3.C8H10ClIN2O.C5H2Cl2IN.C3H9NO/c1-4-20-7-10-31(17-20)27(33)29-23-6-5-18(2)24(15-23)22-13-25(21-8-11-34-12-9-21)30-26(14-22)28-16-19(3)32;1-4-16-7-8-27(13-16)22(29)25-18-6-5-14(2)19(11-18)17-9-20(23)26-21(10-17)24-12-15(3)28;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;1-5(13)4-11-8-3-6(10)2-7(9)12-8;6-4-1-3(8)2-5(7)9-4;1-3(5)2-4/h5-6,8,13-15,19-20,32H,4,7,9-12,16-17H2,1-3H3,(H,28,30)(H,29,33);5-6,9-11,15-16,28H,4,7-8,12-13H2,1-3H3,(H,24,26)(H,25,29);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5H,6-8H2,1-4H3;2-3,5,13H,4H2,1H3,(H,11,12);1-2H;3,5H,2,4H2,1H3/t19-,20-;15-,16-;14-;;5-;;3-/m110.1.1/s1
• InChIKey: IIRVMCKPLAYBKD-JIZRQIPJSA-N
• XLogP: 20.20
• TPSA: 346.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2165.44
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 158710875) is (2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC1(C)OB(C2=CCOCC2)OC1(C)C.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(Cl)nc(NC[C@@H](C)O)c3)c2)C1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC[C@@H](C)O)nc(C4=CCOCC4)c3)c2)C1.C[C@@H](O)CN.C[C@@H](O)CNc1cc(I)cc(Cl)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(I)cc(Cl)n1.

What is the InChIKey of (2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is IIRVMCKPLAYBKD-JIZRQIPJSA-N. The full InChI is InChI=1S/C27H36N4O3.C22H29ClN4O2.C20H28BF3N2O3.C11H19BO3.C8H10ClIN2O.C5H2Cl2IN.C3H9NO/c1-4-20-7-10-31(17-20)27(33)29-23-6-5-18(2)24(15-23)22-13-25(21-8-11-34-12-9-21)30-26(14-22)28-16-19(3)32;1-4-16-7-8-27(13-16)22(29)25-18-6-5-14(2)19(11-18)17-9-20(23)26-21(10-17)24-12-15(3)28;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;1-5(13)4-11-8-3-6(10)2-7(9)12-8;6-4-1-3(8)2-5(7)9-4;1-3(5)2-4/h5-6,8,13-15,19-20,32H,4,7,9-12,16-17H2,1-3H3,(H,28,30)(H,29,33);5-6,9-11,15-16,28H,4,7-8,12-13H2,1-3H3,(H,24,26)(H,25,29);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5H,6-8H2,1-4H3;2-3,5,13H,4H2,1H3,(H,11,12);1-2H;3,5H,2,4H2,1H3/t19-,20-;15-,16-;14-;;5-;;3-/m110.1.1/s1.

What are the key properties of (2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 2165.44 g/mol, XLogP of 20.20, 21 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-aminopropan-2-ol;(3R)-N-[3-[2-chloro-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2R)-1-[(6-chloro-4-iodo-2-pyridinyl)amino]propan-2-ol;2,6-dichloro-4-iodopyridine;(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 158710875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).