(3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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

C115H169BCl3F9N22O19 — CID 158748266

About (3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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

(3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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 158748266) has the molecular formula C115H169BCl3F9N22O19 and a molecular weight of 2451.90 g/mol. Its IUPAC name is (3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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: (3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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: 158748266
• Molecular Formula: C115H169BCl3F9N22O19
• Molecular Weight: 2451.90 g/mol
• Exact Mass: 2449.19
• IUPAC Name: (3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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: CC(C)(C)OC(=O)N[C@H]1CCN(c2cc(Cl)cc(N)n2)C1=O.CC(C)(C)OC(=O)N[C@H]1CCNC1=O.CCOCC.CCOCC.CCOCC.CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N2CC[C@H](N)C2=O)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N2CC[C@H](NC(=O)OC(C)(C)C)C2=O)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Nc1cc(Cl)cc(Cl)n1
• InChI: InChI=1S/C28H35F3N6O4.C23H27F3N6O2.C20H28BF3N2O3.C14H19ClN4O3.C9H16N2O3.C5H4Cl2N2.4C4H10O/c1-16-5-6-19(33-25(39)36-9-7-17(15-36)14-28(29,30)31)13-20(16)18-11-22(32)35-23(12-18)37-10-8-21(24(37)38)34-26(40)41-27(2,3)4;1-13-2-3-16(29-22(34)31-6-4-14(12-31)11-23(24,25)26)10-17(13)15-8-19(28)30-20(9-15)32-7-5-18(27)21(32)33;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;1-14(2,3)22-13(21)17-9-4-5-19(12(9)20)11-7-8(15)6-10(16)18-11;1-9(2,3)14-8(13)11-6-4-5-10-7(6)12;6-3-1-4(7)9-5(8)2-3;4*1-3-5-4-2/h5-6,11-13,17,21H,7-10,14-15H2,1-4H3,(H2,32,35)(H,33,39)(H,34,40);2-3,8-10,14,18H,4-7,11-12,27H2,1H3,(H2,28,30)(H,29,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9H,4-5H2,1-3H3,(H2,16,18)(H,17,21);6H,4-5H2,1-3H3,(H,10,12)(H,11,13);1-2H,(H2,8,9);4*3-4H2,1-2H3/t17-,21-;14-,18-;14-;9-;6-;;;;;/m00000...../s1
• InChIKey: INDLYBYWUFSANA-GQKVDZAPSA-N
• XLogP: 21.17
• TPSA: 539.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2451.90
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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 (3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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 158748266) is (3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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 (3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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 (3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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 CC(C)(C)OC(=O)N[C@H]1CCN(c2cc(Cl)cc(N)n2)C1=O.CC(C)(C)OC(=O)N[C@H]1CCNC1=O.CCOCC.CCOCC.CCOCC.CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N2CC[C@H](N)C2=O)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N2CC[C@H](NC(=O)OC(C)(C)C)C2=O)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Nc1cc(Cl)cc(Cl)n1.

What is the InChIKey of (3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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 INDLYBYWUFSANA-GQKVDZAPSA-N. The full InChI is InChI=1S/C28H35F3N6O4.C23H27F3N6O2.C20H28BF3N2O3.C14H19ClN4O3.C9H16N2O3.C5H4Cl2N2.4C4H10O/c1-16-5-6-19(33-25(39)36-9-7-17(15-36)14-28(29,30)31)13-20(16)18-11-22(32)35-23(12-18)37-10-8-21(24(37)38)34-26(40)41-27(2,3)4;1-13-2-3-16(29-22(34)31-6-4-14(12-31)11-23(24,25)26)10-17(13)15-8-19(28)30-20(9-15)32-7-5-18(27)21(32)33;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;1-14(2,3)22-13(21)17-9-4-5-19(12(9)20)11-7-8(15)6-10(16)18-11;1-9(2,3)14-8(13)11-6-4-5-10-7(6)12;6-3-1-4(7)9-5(8)2-3;4*1-3-5-4-2/h5-6,11-13,17,21H,7-10,14-15H2,1-4H3,(H2,32,35)(H,33,39)(H,34,40);2-3,8-10,14,18H,4-7,11-12,27H2,1H3,(H2,28,30)(H,29,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9H,4-5H2,1-3H3,(H2,16,18)(H,17,21);6H,4-5H2,1-3H3,(H,10,12)(H,11,13);1-2H,(H2,8,9);4*3-4H2,1-2H3/t17-,21-;14-,18-;14-;9-;6-;;;;;/m00000...../s1.

What are the key properties of (3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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?

(3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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 2451.90 g/mol, XLogP of 21.17, 23 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-amino-6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate;4,6-dichloropyridin-2-amine;ethoxyethane;(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 158748266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).