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]-3,3-dimethylbutan-1-one;ethane;methanesulfonamide

C29H47F2N5O5S — CID 170632421

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]-3,3-dimethylbutan-1-one;ethane;methanesulfonamide
SMILESCC.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CS(N)(=O)=O.N#CC(Cc1cc2c([nH]c1=O)CCC(F)(F)C2)NC=O
InChIInChI=1S/C13H13F2N3O2.C13H23NO.C2H6.CH5NO2S/c14-13(15)2-1-11-9(5-13)3-8(12(20)18-11)4-10(6-16)17-7-19;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;1-2;1-5(2,3)4/h3,7,10H,1-2,4-5H2,(H,17,19)(H,18,20);9-10H,6-8H2,1-5H3;1-2H3;1H3,(H2,2,3,4)/t;9-,10?;;/m.0../s1
InChIKeyMDYUUTNZCTVBIX-TVXRXTEZSA-N
MW615.79 g/mol
LogP3.15
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]-3,3-dimethylbutan-1-one;ethane;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]-3,3-dimethylbutan-1-one;ethane;methanesulfonamide (PubChem CID 170632421) has the molecular formula C29H47F2N5O5S and a molecular weight of 615.79 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]-3,3-dimethylbutan-1-one;ethane;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]-3,3-dimethylbutan-1-one;ethane;methanesulfonamide
PubChem CID170632421
Molecular FormulaC29H47F2N5O5S
Molecular Weight615.79 g/mol
Exact Mass615.33
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]-3,3-dimethylbutan-1-one;ethane;methanesulfonamide
SMILESCC.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CS(N)(=O)=O.N#CC(Cc1cc2c([nH]c1=O)CCC(F)(F)C2)NC=O
InChIInChI=1S/C13H13F2N3O2.C13H23NO.C2H6.CH5NO2S/c14-13(15)2-1-11-9(5-13)3-8(12(20)18-11)4-10(6-16)17-7-19;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;1-2;1-5(2,3)4/h3,7,10H,1-2,4-5H2,(H,17,19)(H,18,20);9-10H,6-8H2,1-5H3;1-2H3;1H3,(H2,2,3,4)/t;9-,10?;;/m.0../s1
InChIKeyMDYUUTNZCTVBIX-TVXRXTEZSA-N
XLogP3.15
TPSA166.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.79
LogP ≤ 53.15
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]-3,3-dimethylbutan-1-one;ethane;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]-3,3-dimethylbutan-1-one;ethane;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]-3,3-dimethylbutan-1-one;ethane;methanesulfonamide (CID 170632421) 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]-3,3-dimethylbutan-1-one;ethane;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]-3,3-dimethylbutan-1-one;ethane;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]-3,3-dimethylbutan-1-one;ethane;methanesulfonamide is CC.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(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]-3,3-dimethylbutan-1-one;ethane;methanesulfonamide?
The InChIKey is MDYUUTNZCTVBIX-TVXRXTEZSA-N. The full InChI is InChI=1S/C13H13F2N3O2.C13H23NO.C2H6.CH5NO2S/c14-13(15)2-1-11-9(5-13)3-8(12(20)18-11)4-10(6-16)17-7-19;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;1-2;1-5(2,3)4/h3,7,10H,1-2,4-5H2,(H,17,19)(H,18,20);9-10H,6-8H2,1-5H3;1-2H3;1H3,(H2,2,3,4)/t;9-,10?;;/m.0../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]-3,3-dimethylbutan-1-one;ethane;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]-3,3-dimethylbutan-1-one;ethane;methanesulfonamide has a molecular weight of 615.79 g/mol, XLogP of 3.15, 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]-3,3-dimethylbutan-1-one;ethane;methanesulfonamide is sourced from PubChem (CID 170632421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).