N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol

C120H138ClFN20O23S3 — CID 161226004

About N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol

N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol (PubChem CID 161226004) has the molecular formula C120H138ClFN20O23S3 and a molecular weight of 2379.19 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol
• PubChem CID: 161226004
• Molecular Formula: C120H138ClFN20O23S3
• Molecular Weight: 2379.19 g/mol
• Exact Mass: 2376.91
• IUPAC Name: N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol
• SMILES: CC(C)(C)OC(=O)c1ccc(F)cc1.CC(C)(C)OC(=O)c1ccc(N2CC[C@@H](O)C2)cc1.CC(C)(C)OC(=O)c1ccc(N2CC[C@H](N(c3cccnc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1.CC(C)(C)OC(=O)c1ccc(N2CC[C@H](Nc3cccnc3)C2)cc1.Nc1ccccc1NC(=O)c1ccc(N2CC[C@H](Nc3cccnc3)C2)cc1.Nc1cccnc1.O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccnc2)cc1.O[C@@H]1CCNC1
• InChI: InChI=1S/C26H28N4O6S.C22H23N5O.C20H25N3O2.C15H21NO3.C11H13FO2.C11H9N3O4S.C6H4ClNO4S.C5H6N2.C4H9NO/c1-26(2,3)36-25(31)19-6-8-20(9-7-19)28-16-14-23(18-28)29(22-5-4-15-27-17-22)37(34,35)24-12-10-21(11-13-24)30(32)33;23-20-5-1-2-6-21(20)26-22(28)16-7-9-19(10-8-16)27-13-11-18(15-27)25-17-4-3-12-24-14-17;1-20(2,3)25-19(24)15-6-8-18(9-7-15)23-12-10-17(14-23)22-16-5-4-11-21-13-16;1-15(2,3)19-14(18)11-4-6-12(7-5-11)16-9-8-13(17)10-16;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;15-14(16)10-3-5-11(6-4-10)19(17,18)13-9-2-1-7-12-8-9;7-13(11,12)6-3-1-5(2-4-6)8(9)10;6-5-2-1-3-7-4-5;6-4-1-2-5-3-4/h4-13,15,17,23H,14,16,18H2,1-3H3;1-10,12,14,18,25H,11,13,15,23H2,(H,26,28);4-9,11,13,17,22H,10,12,14H2,1-3H3;4-7,13,17H,8-10H2,1-3H3;4-7H,1-3H3;1-8,13H;1-4H;1-4H,6H2;4-6H,1-3H2/t23-;18-;17-;13-;;;;;4-/m0001....1/s1
• InChIKey: UYDAZLPHXWEJMW-BZAPXIDJSA-N
• XLogP: 20.07
• TPSA: 587.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2379.19
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol?

The IUPAC name of N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol (CID 161226004) is N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol.

What is the SMILES notation for N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol?

The canonical SMILES for N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol is CC(C)(C)OC(=O)c1ccc(F)cc1.CC(C)(C)OC(=O)c1ccc(N2CC[C@@H](O)C2)cc1.CC(C)(C)OC(=O)c1ccc(N2CC[C@H](N(c3cccnc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1.CC(C)(C)OC(=O)c1ccc(N2CC[C@H](Nc3cccnc3)C2)cc1.Nc1ccccc1NC(=O)c1ccc(N2CC[C@H](Nc3cccnc3)C2)cc1.Nc1cccnc1.O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccnc2)cc1.O[C@@H]1CCNC1.

What is the InChIKey of N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol?

The InChIKey is UYDAZLPHXWEJMW-BZAPXIDJSA-N. The full InChI is InChI=1S/C26H28N4O6S.C22H23N5O.C20H25N3O2.C15H21NO3.C11H13FO2.C11H9N3O4S.C6H4ClNO4S.C5H6N2.C4H9NO/c1-26(2,3)36-25(31)19-6-8-20(9-7-19)28-16-14-23(18-28)29(22-5-4-15-27-17-22)37(34,35)24-12-10-21(11-13-24)30(32)33;23-20-5-1-2-6-21(20)26-22(28)16-7-9-19(10-8-16)27-13-11-18(15-27)25-17-4-3-12-24-14-17;1-20(2,3)25-19(24)15-6-8-18(9-7-15)23-12-10-17(14-23)22-16-5-4-11-21-13-16;1-15(2,3)19-14(18)11-4-6-12(7-5-11)16-9-8-13(17)10-16;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;15-14(16)10-3-5-11(6-4-10)19(17,18)13-9-2-1-7-12-8-9;7-13(11,12)6-3-1-5(2-4-6)8(9)10;6-5-2-1-3-7-4-5;6-4-1-2-5-3-4/h4-13,15,17,23H,14,16,18H2,1-3H3;1-10,12,14,18,25H,11,13,15,23H2,(H,26,28);4-9,11,13,17,22H,10,12,14H2,1-3H3;4-7,13,17H,8-10H2,1-3H3;4-7H,1-3H3;1-8,13H;1-4H;1-4H,6H2;4-6H,1-3H2/t23-;18-;17-;13-;;;;;4-/m0001....1/s1.

What are the key properties of N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol?

N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol has a molecular weight of 2379.19 g/mol, XLogP of 20.07, 25 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-[(4-nitrophenyl)sulfonyl-pyridin-3-ylamino]pyrrolidin-1-yl]benzoate;tert-butyl 4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzoate;4-nitrobenzenesulfonyl chloride;4-nitro-N-pyridin-3-ylbenzenesulfonamide;pyridin-3-amine;(3R)-pyrrolidin-3-ol is sourced from PubChem (CID 161226004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).