N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide

C28H43F2N5O5S — CID 170631978

IUPACN-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide
SMILESCC(C(=O)N1CC2[C@H](C1)C2(C)C)C(C)(C)C.CS(N)(=O)=O.N#CC(Cc1cc2c([nH]c1=O)CCC(F)(F)C2)NC=O
InChIInChI=1S/C14H25NO.C13H13F2N3O2.CH5NO2S/c1-9(13(2,3)4)12(16)15-7-10-11(8-15)14(10,5)6;14-13(15)2-1-11-9(5-13)3-8(12(20)18-11)4-10(6-16)17-7-19;1-5(2,3)4/h9-11H,7-8H2,1-6H3;3,7,10H,1-2,4-5H2,(H,17,19)(H,18,20);1H3,(H2,2,3,4)/t9?,10-,11?;;/m0../s1
InChIKeyLSZRUPSQNYBOBF-BPURKXACSA-N
MW599.75 g/mol
LogP2.37
Rot. Bonds5

About N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide

N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide (PubChem CID 170631978) has the molecular formula C28H43F2N5O5S and a molecular weight of 599.75 g/mol. Its IUPAC name is N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide.

Molecular Properties

Compound NameN-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide
PubChem CID170631978
Molecular FormulaC28H43F2N5O5S
Molecular Weight599.75 g/mol
Exact Mass599.30
IUPAC NameN-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide
SMILESCC(C(=O)N1CC2[C@H](C1)C2(C)C)C(C)(C)C.CS(N)(=O)=O.N#CC(Cc1cc2c([nH]c1=O)CCC(F)(F)C2)NC=O
InChIInChI=1S/C14H25NO.C13H13F2N3O2.CH5NO2S/c1-9(13(2,3)4)12(16)15-7-10-11(8-15)14(10,5)6;14-13(15)2-1-11-9(5-13)3-8(12(20)18-11)4-10(6-16)17-7-19;1-5(2,3)4/h9-11H,7-8H2,1-6H3;3,7,10H,1-2,4-5H2,(H,17,19)(H,18,20);1H3,(H2,2,3,4)/t9?,10-,11?;;/m0../s1
InChIKeyLSZRUPSQNYBOBF-BPURKXACSA-N
XLogP2.37
TPSA166.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.75
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide?
The IUPAC name of N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide (CID 170631978) is N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide.
What is the SMILES notation for N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide?
The canonical SMILES for N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide is CC(C(=O)N1CC2[C@H](C1)C2(C)C)C(C)(C)C.CS(N)(=O)=O.N#CC(Cc1cc2c([nH]c1=O)CCC(F)(F)C2)NC=O.
What is the InChIKey of N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide?
The InChIKey is LSZRUPSQNYBOBF-BPURKXACSA-N. The full InChI is InChI=1S/C14H25NO.C13H13F2N3O2.CH5NO2S/c1-9(13(2,3)4)12(16)15-7-10-11(8-15)14(10,5)6;14-13(15)2-1-11-9(5-13)3-8(12(20)18-11)4-10(6-16)17-7-19;1-5(2,3)4/h9-11H,7-8H2,1-6H3;3,7,10H,1-2,4-5H2,(H,17,19)(H,18,20);1H3,(H2,2,3,4)/t9?,10-,11?;;/m0../s1.
What are the key properties of N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide?
N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide has a molecular weight of 599.75 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide is sourced from PubChem (CID 170631978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).