2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride

C92H92ClF14N11O21 — CID 158097576

About 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride

2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride (PubChem CID 158097576) has the molecular formula C92H92ClF14N11O21 and a molecular weight of 1989.23 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride.

Molecular Properties

• Compound Name: 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride
• PubChem CID: 158097576
• Molecular Formula: C92H92ClF14N11O21
• Molecular Weight: 1989.23 g/mol
• Exact Mass: 1987.59
• IUPAC Name: 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride
• SMILES: CCC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(CC(F)F)=N4)CC2)cn1.COC(=O)C(N)CC(F)F.COC(=O)c1ccc(NC(CC(F)F)C(=O)OC)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(CC(F)F)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(CC(F)F)N2.Cl.O=C1Cc2cc(C(=O)O)ccc2N=C1CC(F)F.O=Cc1ccc2c(c1)CC(=O)C(CC(F)F)=N2
• InChI: InChI=1S/C24H26F2N4O2.C13H14F2N2O6.C13H13F2NO3.C13H11F2NO3.C12H9F2NO3.C12H9F2NO2.C5H9F2NO2.ClH/c1-2-22(31)20-6-4-18(14-27-20)30-9-7-29(8-10-30)15-16-3-5-19-17(11-16)12-23(32)21(28-19)13-24(25)26;1-22-12(18)7-3-4-8(10(5-7)17(20)21)16-9(6-11(14)15)13(19)23-2;2*1-19-13(18)7-2-3-9-8(4-7)5-11(17)10(16-9)6-12(14)15;13-11(14)5-9-10(16)4-7-3-6(12(17)18)1-2-8(7)15-9;13-12(14)5-10-11(17)4-8-3-7(6-16)1-2-9(8)15-10;1-10-5(9)3(8)2-4(6)7;/h3-6,11,14,24H,2,7-10,12-13,15H2,1H3;3-5,9,11,16H,6H2,1-2H3;2-4,10,12,16H,5-6H2,1H3;2-4,12H,5-6H2,1H3;1-3,11H,4-5H2,(H,17,18);1-3,6,12H,4-5H2;3-4H,2,8H2,1H3;1H
• InChIKey: CXJSLELMYIUREJ-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 450.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.23
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride?

The IUPAC name of 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride (CID 158097576) is 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride.

What is the SMILES notation for 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride?

The canonical SMILES for 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride is CCC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(CC(F)F)=N4)CC2)cn1.COC(=O)C(N)CC(F)F.COC(=O)c1ccc(NC(CC(F)F)C(=O)OC)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(CC(F)F)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(CC(F)F)N2.Cl.O=C1Cc2cc(C(=O)O)ccc2N=C1CC(F)F.O=Cc1ccc2c(c1)CC(=O)C(CC(F)F)=N2.

What is the InChIKey of 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride?

The InChIKey is CXJSLELMYIUREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2.C13H14F2N2O6.C13H13F2NO3.C13H11F2NO3.C12H9F2NO3.C12H9F2NO2.C5H9F2NO2.ClH/c1-2-22(31)20-6-4-18(14-27-20)30-9-7-29(8-10-30)15-16-3-5-19-17(11-16)12-23(32)21(28-19)13-24(25)26;1-22-12(18)7-3-4-8(10(5-7)17(20)21)16-9(6-11(14)15)13(19)23-2;2*1-19-13(18)7-2-3-9-8(4-7)5-11(17)10(16-9)6-12(14)15;13-11(14)5-9-10(16)4-7-3-6(12(17)18)1-2-8(7)15-9;13-12(14)5-10-11(17)4-8-3-7(6-16)1-2-9(8)15-10;1-10-5(9)3(8)2-4(6)7;/h3-6,11,14,24H,2,7-10,12-13,15H2,1H3;3-5,9,11,16H,6H2,1-2H3;2-4,10,12,16H,5-6H2,1H3;2-4,12H,5-6H2,1H3;1-3,11H,4-5H2,(H,17,18);1-3,6,12H,4-5H2;3-4H,2,8H2,1H3;1H.

What are the key properties of 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride?

2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride has a molecular weight of 1989.23 g/mol, XLogP of 15.35, 29 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylic acid;2-(2,2-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-amino-4,4-difluorobutanoate;methyl 2-(2,2-difluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2,2-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride is sourced from PubChem (CID 158097576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).