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

C48H55BrF4N10O4 — CID 163627128

About 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

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 (PubChem CID 163627128) has the molecular formula C48H55BrF4N10O4 and a molecular weight of 991.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163627128
• Molecular Formula: C48H55BrF4N10O4
• Molecular Weight: 991.93 g/mol
• Exact Mass: 990.35
• IUPAC Name: 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
• SMILES: CC1=Nc2ccc(CBr)c(C)c2CC1=O.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3C)CC(=O)C(C)=N4)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1
• InChI: InChI=1S/C24H27F2N5O2.C12H12BrNO.C12H16F2N4O/c1-14-16(4-5-18-17(14)12-21(32)15(2)28-18)13-30-8-10-31(11-9-30)20-7-6-19(24(33)27-3)29-22(20)23(25)26;1-7-9(6-13)3-4-11-10(7)5-12(15)8(2)14-11;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18/h4-7,23H,8-13H2,1-3H3,(H,27,33);3-4H,5-6H2,1-2H3;2-3,11,16H,4-7H2,1H3,(H,15,19)
• InChIKey: HSZCKDBVPZQMBR-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 164.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.93
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1=Nc2ccc(CBr)c(C)c2CC1=O.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3C)CC(=O)C(C)=N4)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1.

What is the InChIKey of 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?

The InChIKey is HSZCKDBVPZQMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2.C12H12BrNO.C12H16F2N4O/c1-14-16(4-5-18-17(14)12-21(32)15(2)28-18)13-30-8-10-31(11-9-30)20-7-6-19(24(33)27-3)29-22(20)23(25)26;1-7-9(6-13)3-4-11-10(7)5-12(15)8(2)14-11;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18/h4-7,23H,8-13H2,1-3H3,(H,27,33);3-4H,5-6H2,1-2H3;2-3,11,16H,4-7H2,1H3,(H,15,19).

What are the key properties of 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?

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 has a molecular weight of 991.93 g/mol, XLogP of 7.12, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163627128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).