N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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

C124H136ClN21O22S5 — CID 162135522

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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 (PubChem CID 162135522) has the molecular formula C124H136ClN21O22S5 and a molecular weight of 2468.36 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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.

Molecular Properties

• Compound Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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
• PubChem CID: 162135522
• Molecular Formula: C124H136ClN21O22S5
• Molecular Weight: 2468.36 g/mol
• Exact Mass: 2465.85
• IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.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.Nc1ccc(-c2cccs2)cc1NC(=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
• InChI: InChI=1S/C26H25N5OS.C26H28N4O6S.C20H25N3O2.C15H18N2O2S.C15H21NO3.C11H9N3O4S.C6H4ClNO4S.C5H6N2/c27-23-10-7-19(25-4-2-14-33-25)15-24(23)30-26(32)18-5-8-22(9-6-18)31-13-11-21(17-31)29-20-3-1-12-28-16-20;1-26(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;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)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-15(2,3)19-14(18)11-4-6-12(7-5-11)16-9-8-13(17)10-16;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/h1-10,12,14-16,21,29H,11,13,17,27H2,(H,30,32);4-13,15,17,23H,14,16,18H2,1-3H3;4-9,11,13,17,22H,10,12,14H2,1-3H3;4-9H,16H2,1-3H3,(H,17,18);4-7,13,17H,8-10H2,1-3H3;1-8,13H;1-4H;1-4H,6H2/t21-;23-;17-;;13-;;;/m000.1.../s1
• InChIKey: ZJFOPLYPDDXTGW-DVHDBAPDSA-N
• XLogP: 24.02
• TPSA: 593.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 27
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2468.36
LogP ≤ 5	24.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

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-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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?

The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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 (CID 162135522) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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.

What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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?

The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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 is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.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.Nc1ccc(-c2cccs2)cc1NC(=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.

What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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?

The InChIKey is ZJFOPLYPDDXTGW-DVHDBAPDSA-N. The full InChI is InChI=1S/C26H25N5OS.C26H28N4O6S.C20H25N3O2.C15H18N2O2S.C15H21NO3.C11H9N3O4S.C6H4ClNO4S.C5H6N2/c27-23-10-7-19(25-4-2-14-33-25)15-24(23)30-26(32)18-5-8-22(9-6-18)31-13-11-21(17-31)29-20-3-1-12-28-16-20;1-26(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;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)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-15(2,3)19-14(18)11-4-6-12(7-5-11)16-9-8-13(17)10-16;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/h1-10,12,14-16,21,29H,11,13,17,27H2,(H,30,32);4-13,15,17,23H,14,16,18H2,1-3H3;4-9,11,13,17,22H,10,12,14H2,1-3H3;4-9H,16H2,1-3H3,(H,17,18);4-7,13,17H,8-10H2,1-3H3;1-8,13H;1-4H;1-4H,6H2/t21-;23-;17-;;13-;;;/m000.1.../s1.

What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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?

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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 has a molecular weight of 2468.36 g/mol, XLogP of 24.02, 27 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;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 is sourced from PubChem (CID 162135522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).