6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide

C81H99Br2F9N18O10 — CID 158016600

IUPAC6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCC1=Nc2ccc(CBr)cc2CC1=O.CCC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C(F)(F)F)CC3)cc2CC1=O.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)n1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)n1.CNC(=O)c1ccc(N2CCNCC2)c(C(F)(F)F)n1
InChIInChI=1S/C24H26F3N5O2.C17H23F3N4O3.C16H23BrN4O3.C12H12BrNO.C12H15F3N4O/c1-3-17-21(33)13-16-12-15(4-5-18(16)29-17)14-31-8-10-32(11-9-31)20-7-6-19(23(34)28-2)30-22(20)24(25,26)27;1-16(2,3)27-15(26)24-9-7-23(8-10-24)12-6-5-11(14(25)21-4)22-13(12)17(18,19)20;1-16(2,3)24-15(23)21-9-7-20(8-10-21)12-6-5-11(14(22)18-4)19-13(12)17;1-2-10-12(15)6-9-5-8(7-13)3-4-11(9)14-10;1-16-11(20)8-2-3-9(10(18-8)12(13,14)15)19-6-4-17-5-7-19/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,28,34);5-6H,7-10H2,1-4H3,(H,21,25);5-6H,7-10H2,1-4H3,(H,18,22);3-5H,2,6-7H2,1H3;2-3,17H,4-7H2,1H3,(H,16,20)
InChIKeyFFNVGWQMRHHSKF-UHFFFAOYSA-N
MW1815.59 g/mol
LogP12.23
Rot. Bonds13

About 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide

6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 158016600) has the molecular formula C81H99Br2F9N18O10 and a molecular weight of 1815.59 g/mol. Its IUPAC name is 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID158016600
Molecular FormulaC81H99Br2F9N18O10
Molecular Weight1815.59 g/mol
Exact Mass1812.60
IUPAC Name6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCC1=Nc2ccc(CBr)cc2CC1=O.CCC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C(F)(F)F)CC3)cc2CC1=O.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)n1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)n1.CNC(=O)c1ccc(N2CCNCC2)c(C(F)(F)F)n1
InChIInChI=1S/C24H26F3N5O2.C17H23F3N4O3.C16H23BrN4O3.C12H12BrNO.C12H15F3N4O/c1-3-17-21(33)13-16-12-15(4-5-18(16)29-17)14-31-8-10-32(11-9-31)20-7-6-19(23(34)28-2)30-22(20)24(25,26)27;1-16(2,3)27-15(26)24-9-7-23(8-10-24)12-6-5-11(14(25)21-4)22-13(12)17(18,19)20;1-16(2,3)24-15(23)21-9-7-20(8-10-21)12-6-5-11(14(22)18-4)19-13(12)17;1-2-10-12(15)6-9-5-8(7-13)3-4-11(9)14-10;1-16-11(20)8-2-3-9(10(18-8)12(13,14)15)19-6-4-17-5-7-19/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,28,34);5-6H,7-10H2,1-4H3,(H,21,25);5-6H,7-10H2,1-4H3,(H,18,22);3-5H,2,6-7H2,1H3;2-3,17H,4-7H2,1H3,(H,16,20)
InChIKeyFFNVGWQMRHHSKF-UHFFFAOYSA-N
XLogP12.23
TPSA314.13 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001815.59
LogP ≤ 512.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

7-(bromomethyl)-3-(1,1-difluoroethyl)-8-fluoro-1H-quinoxalin-2-one;5-[4-[[2-(1,1-difluoroethyl)-5-fluoro-3-oxo-4H-quinolin-6-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 163978494
1-(5-bromo-6-methyl-2-pyridinyl)propan-1-one;tert-butyl 4-(2-methyl-6-propanoyl-3-pyridinyl)piperazine-1-carboxylate;2-ethyl-6-[[4-(2-methyl-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 5-bromo-6-methylpyridine-2-carboxylate;1-(6-methyl-5-piperazin-1-yl-2-pyridinyl)propan-1-one
CID 158305874
6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 158634387
6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 159172404
6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;6-ethyl-5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-ethyl-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 159599989
7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 163591136
7-(bromomethyl)-3-ethyl-8-fluoro-1H-quinoxalin-2-one;6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 163592841
6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;6-(difluoromethyl)-5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 163627128
6-(bromomethyl)-2-cyclopropyl-5-fluoro-4H-quinolin-3-one;5-[4-[(2-cyclopropyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 163765513
6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 163841028
7-(bromomethyl)-8-fluoro-3-(1-fluoroethyl)-1H-quinoxalin-2-one;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide;5-[4-[[5-fluoro-2-[(1R)-1-fluoroethyl]-3-oxo-4H-quinolin-6-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;5-[4-[[5-fluoro-2-[(1S)-1-fluoroethyl]-3-oxo-4H-quinolin-6-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 164008998
6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 164972038

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide (CID 158016600) is 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide is CCC1=Nc2ccc(CBr)cc2CC1=O.CCC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C(F)(F)F)CC3)cc2CC1=O.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)n1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)n1.CNC(=O)c1ccc(N2CCNCC2)c(C(F)(F)F)n1.
What is the InChIKey of 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is FFNVGWQMRHHSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2.C17H23F3N4O3.C16H23BrN4O3.C12H12BrNO.C12H15F3N4O/c1-3-17-21(33)13-16-12-15(4-5-18(16)29-17)14-31-8-10-32(11-9-31)20-7-6-19(23(34)28-2)30-22(20)24(25,26)27;1-16(2,3)27-15(26)24-9-7-23(8-10-24)12-6-5-11(14(25)21-4)22-13(12)17(18,19)20;1-16(2,3)24-15(23)21-9-7-20(8-10-21)12-6-5-11(14(22)18-4)19-13(12)17;1-2-10-12(15)6-9-5-8(7-13)3-4-11(9)14-10;1-16-11(20)8-2-3-9(10(18-8)12(13,14)15)19-6-4-17-5-7-19/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,28,34);5-6H,7-10H2,1-4H3,(H,21,25);5-6H,7-10H2,1-4H3,(H,18,22);3-5H,2,6-7H2,1H3;2-3,17H,4-7H2,1H3,(H,16,20).
What are the key properties of 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide?
6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 1815.59 g/mol, XLogP of 12.23, 13 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 158016600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).