2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid

C96H105Cl4F3N20O17S4 — CID 157081733

About 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid

2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid (PubChem CID 157081733) has the molecular formula C96H105Cl4F3N20O17S4 and a molecular weight of 2138.09 g/mol. Its IUPAC name is 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid
• PubChem CID: 157081733
• Molecular Formula: C96H105Cl4F3N20O17S4
• Molecular Weight: 2138.09 g/mol
• Exact Mass: 2134.56
• IUPAC Name: 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid
• SMILES: CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@H](CCCN)CN1c1nc(Cl)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1.CC1(C)C[C@H](CCCN2C(=O)c3ccccc3C2=O)CN1c1nc(Cl)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1.CC1(C)C[C@H](CCCNC(=O)c2ccccc2C(=O)O)CN1c1nc(Cl)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1
• InChI: InChI=1S/C28H29ClFN5O6S.C28H27ClFN5O5S.C20H25ClFN5O3S.C20H24ClN5O3S/c1-28(2)15-17(7-6-14-31-25(36)18-8-3-4-9-19(18)27(38)39)16-35(28)24-20(12-13-21(29)32-24)26(37)34-42(40,41)23-11-5-10-22(30)33-23;1-28(2)15-17(7-6-14-34-26(37)18-8-3-4-9-19(18)27(34)38)16-35(28)24-20(12-13-21(29)31-24)25(36)33-41(39,40)23-11-5-10-22(30)32-23;1-20(2)11-13(5-4-10-23)12-27(20)18-14(8-9-15(21)24-18)19(28)26-31(29,30)17-7-3-6-16(22)25-17;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13/h3-5,8-13,17H,6-7,14-16H2,1-2H3,(H,31,36)(H,34,37)(H,38,39);3-5,8-13,17H,6-7,14-16H2,1-2H3,(H,33,36);3,6-9,13H,4-5,10-12,23H2,1-2H3,(H,26,28);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27)/t2*17-;2*13-/m0000/s1
• InChIKey: ADPWZVDBPCRFTQ-MZVHXXADSA-N
• XLogP: 13.76
• TPSA: 510.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2138.09
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid?

The IUPAC name of 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid (CID 157081733) is 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid.

What is the SMILES notation for 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid?

The canonical SMILES for 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@H](CCCN)CN1c1nc(Cl)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1.CC1(C)C[C@H](CCCN2C(=O)c3ccccc3C2=O)CN1c1nc(Cl)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1.CC1(C)C[C@H](CCCNC(=O)c2ccccc2C(=O)O)CN1c1nc(Cl)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1.

What is the InChIKey of 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid?

The InChIKey is ADPWZVDBPCRFTQ-MZVHXXADSA-N. The full InChI is InChI=1S/C28H29ClFN5O6S.C28H27ClFN5O5S.C20H25ClFN5O3S.C20H24ClN5O3S/c1-28(2)15-17(7-6-14-31-25(36)18-8-3-4-9-19(18)27(38)39)16-35(28)24-20(12-13-21(29)32-24)26(37)34-42(40,41)23-11-5-10-22(30)33-23;1-28(2)15-17(7-6-14-34-26(37)18-8-3-4-9-19(18)27(34)38)16-35(28)24-20(12-13-21(29)31-24)25(36)33-41(39,40)23-11-5-10-22(30)32-23;1-20(2)11-13(5-4-10-23)12-27(20)18-14(8-9-15(21)24-18)19(28)26-31(29,30)17-7-3-6-16(22)25-17;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13/h3-5,8-13,17H,6-7,14-16H2,1-2H3,(H,31,36)(H,34,37)(H,38,39);3-5,8-13,17H,6-7,14-16H2,1-2H3,(H,33,36);3,6-9,13H,4-5,10-12,23H2,1-2H3,(H,26,28);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27)/t2*17-;2*13-/m0000/s1.

What are the key properties of 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid?

2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid has a molecular weight of 2138.09 g/mol, XLogP of 13.76, 25 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-chloro-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-chloro-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[3-[(3S)-1-[6-chloro-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamoyl]benzoic acid is sourced from PubChem (CID 157081733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).