(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde)

C86H100Cl5F6N17O11 — CID 159950055

About (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde)

(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 159950055) has the molecular formula C86H100Cl5F6N17O11 and a molecular weight of 1839.11 g/mol. Its IUPAC name is (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

• Compound Name: (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde)
• PubChem CID: 159950055
• Molecular Formula: C86H100Cl5F6N17O11
• Molecular Weight: 1839.11 g/mol
• Exact Mass: 1835.61
• IUPAC Name: (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde)
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.Cc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.Clc1cnc(C[C@@H]2CCNC2)nc1.Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.O=CC(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/C22H26ClN5O2.C17H18ClN3O.C16H17ClN4O.C12H15NO4.C9H12ClN3.C6H10ClNO.2C2HF3O/c1-27(2)10-3-4-21(29)26-19-7-5-17(6-8-19)22(30)28-11-9-16(15-28)12-20-24-13-18(23)14-25-20;1-12-2-4-14(5-3-12)17(22)21-7-6-13(11-21)8-16-19-9-15(18)10-20-16;17-13-8-19-15(20-9-13)7-11-5-6-21(10-11)16(22)12-1-3-14(18)4-2-12;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;1-8(2)5-3-4-6(7)9;2*3-2(4,5)1-6/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,29);2-5,9-10,13H,6-8,11H2,1H3;1-4,8-9,11H,5-7,10,18H2;4-7H,1-3H3,(H,13,16)(H,14,15);5-7,11H,1-4H2;3-4H,5H2,1-2H3;2*1H/b4-3+;;;;;4-3+;;/t16-;13-;11-;;7-;;;/m000.0.../s1
• InChIKey: OBZKJELMCPVGEL-NXMZMFOKSA-N
• XLogP: 14.83
• TPSA: 364.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.11
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde)?

The IUPAC name of (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde) (CID 159950055) is (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde).

What is the SMILES notation for (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde)?

The canonical SMILES for (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde) is CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.Cc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.Clc1cnc(C[C@@H]2CCNC2)nc1.Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.O=CC(F)(F)F.O=CC(F)(F)F.

What is the InChIKey of (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde)?

The InChIKey is OBZKJELMCPVGEL-NXMZMFOKSA-N. The full InChI is InChI=1S/C22H26ClN5O2.C17H18ClN3O.C16H17ClN4O.C12H15NO4.C9H12ClN3.C6H10ClNO.2C2HF3O/c1-27(2)10-3-4-21(29)26-19-7-5-17(6-8-19)22(30)28-11-9-16(15-28)12-20-24-13-18(23)14-25-20;1-12-2-4-14(5-3-12)17(22)21-7-6-13(11-21)8-16-19-9-15(18)10-20-16;17-13-8-19-15(20-9-13)7-11-5-6-21(10-11)16(22)12-1-3-14(18)4-2-12;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;1-8(2)5-3-4-6(7)9;2*3-2(4,5)1-6/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,29);2-5,9-10,13H,6-8,11H2,1H3;1-4,8-9,11H,5-7,10,18H2;4-7H,1-3H3,(H,13,16)(H,14,15);5-7,11H,1-4H2;3-4H,5H2,1-2H3;2*1H/b4-3+;;;;;4-3+;;/t16-;13-;11-;;7-;;;/m000.0.../s1.

What are the key properties of (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde)?

(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 1839.11 g/mol, XLogP of 14.83, 20 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 159950055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).