acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine

C99H117ClFN17O13 — CID 157292050

About acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine

acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine (PubChem CID 157292050) has the molecular formula C99H117ClFN17O13 and a molecular weight of 1807.58 g/mol. Its IUPAC name is acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine.

Molecular Properties

• Compound Name: acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine
• PubChem CID: 157292050
• Molecular Formula: C99H117ClFN17O13
• Molecular Weight: 1807.58 g/mol
• Exact Mass: 1805.87
• IUPAC Name: acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine
• SMILES: CC#N.CC(C)(C)OC(=O)c1ccc(F)cc1.CC(C)(C)OC(=O)c1ccc(N2CC[C@H](N)C2)cc1.CC(C)(C)OC(=O)c1ccc(N2CC[C@H](NC(=O)c3cccnc3)C2)cc1.N[C@H]1CCNC1.Nc1ccccc1NC(=O)c1ccc(N2CC[C@H](NC(=O)c3cccnc3)C2)cc1.O=C(Cl)c1cccnc1.O=C(O)c1ccc(N2CC[C@H](NC(=O)c3cccnc3)C2)cc1
• InChI: InChI=1S/C23H23N5O2.C21H25N3O3.C17H17N3O3.C15H22N2O2.C11H13FO2.C6H4ClNO.C4H10N2.C2H3N/c24-20-5-1-2-6-21(20)27-22(29)16-7-9-19(10-8-16)28-13-11-18(15-28)26-23(30)17-4-3-12-25-14-17;1-21(2,3)27-20(26)15-6-8-18(9-7-15)24-12-10-17(14-24)23-19(25)16-5-4-11-22-13-16;21-16(13-2-1-8-18-10-13)19-14-7-9-20(11-14)15-5-3-12(4-6-15)17(22)23;1-15(2,3)19-14(18)11-4-6-13(7-5-11)17-9-8-12(16)10-17;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;7-6(9)5-2-1-3-8-4-5;5-4-1-2-6-3-4;1-2-3/h1-10,12,14,18H,11,13,15,24H2,(H,26,30)(H,27,29);4-9,11,13,17H,10,12,14H2,1-3H3,(H,23,25);1-6,8,10,14H,7,9,11H2,(H,19,21)(H,22,23);4-7,12H,8-10,16H2,1-3H3;4-7H,1-3H3;1-4H;4,6H,1-3,5H2;1H3/t18-;17-;14-;12-;;;4-;/m0000..0./s1
• InChIKey: BAXOWGKECOFDMC-RGBUUUKNSA-N
• XLogP: 14.02
• TPSA: 428.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1807.58
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine?

The IUPAC name of acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine (CID 157292050) is acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine.

What is the SMILES notation for acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine?

The canonical SMILES for acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine is CC#N.CC(C)(C)OC(=O)c1ccc(F)cc1.CC(C)(C)OC(=O)c1ccc(N2CC[C@H](N)C2)cc1.CC(C)(C)OC(=O)c1ccc(N2CC[C@H](NC(=O)c3cccnc3)C2)cc1.N[C@H]1CCNC1.Nc1ccccc1NC(=O)c1ccc(N2CC[C@H](NC(=O)c3cccnc3)C2)cc1.O=C(Cl)c1cccnc1.O=C(O)c1ccc(N2CC[C@H](NC(=O)c3cccnc3)C2)cc1.

What is the InChIKey of acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine?

The InChIKey is BAXOWGKECOFDMC-RGBUUUKNSA-N. The full InChI is InChI=1S/C23H23N5O2.C21H25N3O3.C17H17N3O3.C15H22N2O2.C11H13FO2.C6H4ClNO.C4H10N2.C2H3N/c24-20-5-1-2-6-21(20)27-22(29)16-7-9-19(10-8-16)28-13-11-18(15-28)26-23(30)17-4-3-12-25-14-17;1-21(2,3)27-20(26)15-6-8-18(9-7-15)24-12-10-17(14-24)23-19(25)16-5-4-11-22-13-16;21-16(13-2-1-8-18-10-13)19-14-7-9-20(11-14)15-5-3-12(4-6-15)17(22)23;1-15(2,3)19-14(18)11-4-6-13(7-5-11)17-9-8-12(16)10-17;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;7-6(9)5-2-1-3-8-4-5;5-4-1-2-6-3-4;1-2-3/h1-10,12,14,18H,11,13,15,24H2,(H,26,30)(H,27,29);4-9,11,13,17H,10,12,14H2,1-3H3,(H,23,25);1-6,8,10,14H,7,9,11H2,(H,19,21)(H,22,23);4-7,12H,8-10,16H2,1-3H3;4-7H,1-3H3;1-4H;4,6H,1-3,5H2;1H3/t18-;17-;14-;12-;;;4-;/m0000..0./s1.

What are the key properties of acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine?

acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine has a molecular weight of 1807.58 g/mol, XLogP of 14.02, 17 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine is sourced from PubChem (CID 157292050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).