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

C48H55BrF4N10O4 — CID 159172404

IUPAC6-(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
SMILESCCC1=Nc2ccc(CBr)cc2CC1=O.CCC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C(F)F)CC3)cc2CC1=O.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1
InChIInChI=1S/C24H27F2N5O2.C12H12BrNO.C12H16F2N4O/c1-3-17-21(32)13-16-12-15(4-5-18(16)28-17)14-30-8-10-31(11-9-30)20-7-6-19(24(33)27-2)29-22(20)23(25)26;1-2-10-12(15)6-9-5-8(7-13)3-4-11(9)14-10;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18/h4-7,12,23H,3,8-11,13-14H2,1-2H3,(H,27,33);3-5H,2,6-7H2,1H3;2-3,11,16H,4-7H2,1H3,(H,15,19)
InChIKeyKLVWWRBUUVTDAD-UHFFFAOYSA-N
MW991.93 g/mol
LogP7.29
Rot. Bonds11

About 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

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 (PubChem CID 159172404) has the molecular formula C48H55BrF4N10O4 and a molecular weight of 991.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID159172404
Molecular FormulaC48H55BrF4N10O4
Molecular Weight991.93 g/mol
Exact Mass990.35
IUPAC Name6-(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
SMILESCCC1=Nc2ccc(CBr)cc2CC1=O.CCC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C(F)F)CC3)cc2CC1=O.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1
InChIInChI=1S/C24H27F2N5O2.C12H12BrNO.C12H16F2N4O/c1-3-17-21(32)13-16-12-15(4-5-18(16)28-17)14-30-8-10-31(11-9-30)20-7-6-19(24(33)27-2)29-22(20)23(25)26;1-2-10-12(15)6-9-5-8(7-13)3-4-11(9)14-10;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18/h4-7,12,23H,3,8-11,13-14H2,1-2H3,(H,27,33);3-5H,2,6-7H2,1H3;2-3,11,16H,4-7H2,1H3,(H,15,19)
InChIKeyKLVWWRBUUVTDAD-UHFFFAOYSA-N
XLogP7.29
TPSA164.59 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.93
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

US20250082630, Example 6
CID 163655674
US20250082630, Example 20
CID 163781151
US20250082630, Example 19
CID 163978495
US20250082630, Example 15
CID 164008999
US20250082630, Example 14
CID 164009000
US20250082630, Example 12
CID 176456436
US20250082630, Example 13
CID 176456437
6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 53464999
6-N,6-N-dimethyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4,6-dicarboxamide
CID 53465000
6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
CID 76035114
6-N,6-N-dimethyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4,6-dicarboxamide
CID 76035115
5-[[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-iminoacetyl]amino]-N-pentan-3-ylpyridine-2-carboxamide
CID 156325584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=Nc2ccc(CBr)cc2CC1=O.CCC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C(F)F)CC3)cc2CC1=O.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1.
What is the InChIKey of 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?
The InChIKey is KLVWWRBUUVTDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2.C12H12BrNO.C12H16F2N4O/c1-3-17-21(32)13-16-12-15(4-5-18(16)28-17)14-30-8-10-31(11-9-30)20-7-6-19(24(33)27-2)29-22(20)23(25)26;1-2-10-12(15)6-9-5-8(7-13)3-4-11(9)14-10;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18/h4-7,12,23H,3,8-11,13-14H2,1-2H3,(H,27,33);3-5H,2,6-7H2,1H3;2-3,11,16H,4-7H2,1H3,(H,15,19).
What are the key properties of 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?
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 has a molecular weight of 991.93 g/mol, XLogP of 7.29, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159172404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).