3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide

C29H51F2N5O6S — CID 170632175

About 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide

3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide (PubChem CID 170632175) has the molecular formula C29H51F2N5O6S and a molecular weight of 635.82 g/mol. Its IUPAC name is 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide.

Molecular Properties

• Compound Name: 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide
• PubChem CID: 170632175
• Molecular Formula: C29H51F2N5O6S
• Molecular Weight: 635.82 g/mol
• Exact Mass: 635.35
• IUPAC Name: 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide
• SMILES: CC.CC1CN(C(=O)CC(C)(C)C)CC1(C)C.CS(N)(=O)=O.NC(=O)C(Cc1cc2c([nH]c1=O)CCC(F)(F)C2)NC=O
• InChI: InChI=1S/C13H15F2N3O3.C13H25NO.C2H6.CH5NO2S/c14-13(15)2-1-9-8(5-13)3-7(12(21)18-9)4-10(11(16)20)17-6-19;1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-2;1-5(2,3)4/h3,6,10H,1-2,4-5H2,(H2,16,20)(H,17,19)(H,18,21);10H,7-9H2,1-6H3;1-2H3;1H3,(H2,2,3,4)
• InChIKey: TUBDLVFNQIPNEC-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 185.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.82
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide?

The IUPAC name of 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide (CID 170632175) is 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide.

What is the SMILES notation for 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide?

The canonical SMILES for 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide is CC.CC1CN(C(=O)CC(C)(C)C)CC1(C)C.CS(N)(=O)=O.NC(=O)C(Cc1cc2c([nH]c1=O)CCC(F)(F)C2)NC=O.

What is the InChIKey of 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide?

The InChIKey is TUBDLVFNQIPNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3.C13H25NO.C2H6.CH5NO2S/c14-13(15)2-1-9-8(5-13)3-7(12(21)18-9)4-10(11(16)20)17-6-19;1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-2;1-5(2,3)4/h3,6,10H,1-2,4-5H2,(H2,16,20)(H,17,19)(H,18,21);10H,7-9H2,1-6H3;1-2H3;1H3,(H2,2,3,4).

What are the key properties of 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide?

3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide has a molecular weight of 635.82 g/mol, XLogP of 2.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;ethane;methanesulfonamide is sourced from PubChem (CID 170632175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).