acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide

C31H44F5N5O4 — CID 170632451

IUPACacetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide
SMILESC#C.C=O.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CNC(C#N)Cc1cc2c([nH]c1=O)CCC(F)(F)C2.NC(=O)C(F)(F)F
InChIInChI=1S/C13H15F2N3O.C13H23NO.C2H2F3NO.C2H2.CH2O/c1-17-10(7-16)5-8-4-9-6-13(14,15)3-2-11(9)18-12(8)19;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7;2*1-2/h4,10,17H,2-3,5-6H2,1H3,(H,18,19);9-10H,6-8H2,1-5H3;(H2,6,7);1-2H;1H2/t;9-,10?;;;/m.0.../s1
InChIKeyWAFTYPYQCCBMOF-ABSRBUFXSA-N
MW645.71 g/mol
LogP3.79
Rot. Bonds4

About acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide

acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide (PubChem CID 170632451) has the molecular formula C31H44F5N5O4 and a molecular weight of 645.71 g/mol. Its IUPAC name is acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Nameacetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide
PubChem CID170632451
Molecular FormulaC31H44F5N5O4
Molecular Weight645.71 g/mol
Exact Mass645.33
IUPAC Nameacetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide
SMILESC#C.C=O.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CNC(C#N)Cc1cc2c([nH]c1=O)CCC(F)(F)C2.NC(=O)C(F)(F)F
InChIInChI=1S/C13H15F2N3O.C13H23NO.C2H2F3NO.C2H2.CH2O/c1-17-10(7-16)5-8-4-9-6-13(14,15)3-2-11(9)18-12(8)19;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7;2*1-2/h4,10,17H,2-3,5-6H2,1H3,(H,18,19);9-10H,6-8H2,1-5H3;(H2,6,7);1-2H;1H2/t;9-,10?;;;/m.0.../s1
InChIKeyWAFTYPYQCCBMOF-ABSRBUFXSA-N
XLogP3.79
TPSA149.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.71
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[1-cyano-2-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formamide;1,1,1-trifluoroethane
CID 170631902
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
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;2,2,2-trifluoroacetamide
CID 170632006
(1R,2S,5S)-N-[1-cyano-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632025
(1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632027
(1R,2S,5S)-N-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632059
N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
CID 170632093
acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
CID 170632114
(1S,2S,5S)-N-[1-cyano-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632124
(1R,2S,5S)-N-[1-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632128
(1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632158
(1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632214

Frequently Asked Questions

What is the IUPAC name of acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide?
The IUPAC name of acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide (CID 170632451) is acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide.
What is the SMILES notation for acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide?
The canonical SMILES for acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide is C#C.C=O.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CNC(C#N)Cc1cc2c([nH]c1=O)CCC(F)(F)C2.NC(=O)C(F)(F)F.
What is the InChIKey of acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide?
The InChIKey is WAFTYPYQCCBMOF-ABSRBUFXSA-N. The full InChI is InChI=1S/C13H15F2N3O.C13H23NO.C2H2F3NO.C2H2.CH2O/c1-17-10(7-16)5-8-4-9-6-13(14,15)3-2-11(9)18-12(8)19;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7;2*1-2/h4,10,17H,2-3,5-6H2,1H3,(H,18,19);9-10H,6-8H2,1-5H3;(H2,6,7);1-2H;1H2/t;9-,10?;;;/m.0.../s1.
What are the key properties of acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide?
acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide has a molecular weight of 645.71 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide is sourced from PubChem (CID 170632451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).