2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide

C48H54Br2F2N10O9S2 — CID 162147144

About 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide

2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide (PubChem CID 162147144) has the molecular formula C48H54Br2F2N10O9S2 and a molecular weight of 1176.96 g/mol. Its IUPAC name is 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide
• PubChem CID: 162147144
• Molecular Formula: C48H54Br2F2N10O9S2
• Molecular Weight: 1176.96 g/mol
• Exact Mass: 1174.19
• IUPAC Name: 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide
• SMILES: CC1(C)C[C@H](CCCN)CN1c1nc(Br)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1.CC1(C)C[C@H](CCCNC(=O)c2ccccc2)CN1c1nc(Br)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1.O=C=O
• InChI: InChI=1S/C27H29BrFN5O4S.C20H25BrFN5O3S.CO2/c1-27(2)16-18(8-7-15-30-25(35)19-9-4-3-5-10-19)17-34(27)24-20(13-14-21(28)31-24)26(36)33-39(37,38)23-12-6-11-22(29)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;2-1-3/h3-6,9-14,18H,7-8,15-17H2,1-2H3,(H,30,35)(H,33,36);3,6-9,13H,4-5,10-12,23H2,1-2H3,(H,26,28);/t18-;13-;/m00./s1
• InChIKey: ZKRZXNCVLTYZFB-VGWWKTEFSA-N
• XLogP: 6.57
• TPSA: 273.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.96
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide?

The IUPAC name of 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide (CID 162147144) is 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide.

What is the SMILES notation for 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide?

The canonical SMILES for 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide is CC1(C)C[C@H](CCCN)CN1c1nc(Br)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1.CC1(C)C[C@H](CCCNC(=O)c2ccccc2)CN1c1nc(Br)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1.O=C=O.

What is the InChIKey of 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide?

The InChIKey is ZKRZXNCVLTYZFB-VGWWKTEFSA-N. The full InChI is InChI=1S/C27H29BrFN5O4S.C20H25BrFN5O3S.CO2/c1-27(2)16-18(8-7-15-30-25(35)19-9-4-3-5-10-19)17-34(27)24-20(13-14-21(28)31-24)26(36)33-39(37,38)23-12-6-11-22(29)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;2-1-3/h3-6,9-14,18H,7-8,15-17H2,1-2H3,(H,30,35)(H,33,36);3,6-9,13H,4-5,10-12,23H2,1-2H3,(H,26,28);/t18-;13-;/m00./s1.

What are the key properties of 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide?

2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide has a molecular weight of 1176.96 g/mol, XLogP of 6.57, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;2-[(4S)-4-(3-benzamidopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;carbon dioxide is sourced from PubChem (CID 162147144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).