sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid

C104H120F3N18NaO11 — CID 167543168

About sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid

sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid (PubChem CID 167543168) has the molecular formula C104H120F3N18NaO11 and a molecular weight of 1878.20 g/mol. Its IUPAC name is sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid
• PubChem CID: 167543168
• Molecular Formula: C104H120F3N18NaO11
• Molecular Weight: 1878.20 g/mol
• Exact Mass: 1876.92
• IUPAC Name: sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid
• SMILES: C=C(F)C(=O)N1CCN(c2cc(C(=O)NC(C)CN3CCC(C)(O)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2cc(C(=O)[O-])nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.C=C(F)C(=O)O.CC(N)CN1CCC(C)(O)C1.Cc1cccc2cccc(N3CCc4c(N5CCC[C@@H](CC#N)C5)cc(C(=O)O)nc4C3)c12.[Na+]
• InChI: InChI=1S/C37H44FN7O3.C29H28FN5O3.C27H28N4O2.C8H18N2O.C3H3FO2.Na/c1-24-7-5-8-27-9-6-10-32(34(24)27)43-15-12-29-31(22-43)41-30(35(46)40-25(2)20-42-16-13-37(4,48)23-42)19-33(29)44-17-18-45(36(47)26(3)38)28(21-44)11-14-39;1-18-5-3-6-20-7-4-8-25(27(18)20)33-12-10-22-24(17-33)32-23(29(37)38)15-26(22)34-13-14-35(28(36)19(2)30)21(16-34)9-11-31;1-18-5-2-7-20-8-3-9-24(26(18)20)31-14-11-21-23(17-31)29-22(27(32)33)15-25(21)30-13-4-6-19(16-30)10-12-28;1-7(9)5-10-4-3-8(2,11)6-10;1-2(4)3(5)6;/h5-10,19,25,28,48H,3,11-13,15-18,20-23H2,1-2,4H3,(H,40,46);3-8,15,21H,2,9-10,12-14,16-17H2,1H3,(H,37,38);2-3,5,7-9,15,19H,4,6,10-11,13-14,16-17H2,1H3,(H,32,33);7,11H,3-6,9H2,1-2H3;1H2,(H,5,6);/q;;;;;+1/p-1/t25?,28-,37?;21-;19-;;;/m000.../s1
• InChIKey: CFXLYHZRPYOZBM-DRNVEVMBSA-M
• XLogP: 9.26
• TPSA: 386.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1878.20
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid?

The IUPAC name of sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid (CID 167543168) is sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid.

What is the SMILES notation for sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid?

The canonical SMILES for sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid is C=C(F)C(=O)N1CCN(c2cc(C(=O)NC(C)CN3CCC(C)(O)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2cc(C(=O)[O-])nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.C=C(F)C(=O)O.CC(N)CN1CCC(C)(O)C1.Cc1cccc2cccc(N3CCc4c(N5CCC[C@@H](CC#N)C5)cc(C(=O)O)nc4C3)c12.[Na+].

What is the InChIKey of sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid?

The InChIKey is CFXLYHZRPYOZBM-DRNVEVMBSA-M. The full InChI is InChI=1S/C37H44FN7O3.C29H28FN5O3.C27H28N4O2.C8H18N2O.C3H3FO2.Na/c1-24-7-5-8-27-9-6-10-32(34(24)27)43-15-12-29-31(22-43)41-30(35(46)40-25(2)20-42-16-13-37(4,48)23-42)19-33(29)44-17-18-45(36(47)26(3)38)28(21-44)11-14-39;1-18-5-3-6-20-7-4-8-25(27(18)20)33-12-10-22-24(17-33)32-23(29(37)38)15-26(22)34-13-14-35(28(36)19(2)30)21(16-34)9-11-31;1-18-5-2-7-20-8-3-9-24(26(18)20)31-14-11-21-23(17-31)29-22(27(32)33)15-25(21)30-13-4-6-19(16-30)10-12-28;1-7(9)5-10-4-3-8(2,11)6-10;1-2(4)3(5)6;/h5-10,19,25,28,48H,3,11-13,15-18,20-23H2,1-2,4H3,(H,40,46);3-8,15,21H,2,9-10,12-14,16-17H2,1H3,(H,37,38);2-3,5,7-9,15,19H,4,6,10-11,13-14,16-17H2,1H3,(H,32,33);7,11H,3-6,9H2,1-2H3;1H2,(H,5,6);/q;;;;;+1/p-1/t25?,28-,37?;21-;19-;;;/m000.../s1.

What are the key properties of sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid?

sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid has a molecular weight of 1878.20 g/mol, XLogP of 9.26, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-(2-aminopropyl)-3-methylpyrrolidin-3-ol;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-[1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;2-fluoroprop-2-enoic acid is sourced from PubChem (CID 167543168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).