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

C25H37F4N5O5 — CID 170631902

IUPACN-[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
SMILESCC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CC(F)(F)F.N#CC(CC1=CC(F)C(=O)NC1=O)NC=O.NC=O
InChIInChI=1S/C13H23NO.C9H8FN3O3.C2H3F3.CH3NO/c1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;10-7-2-5(8(15)13-9(7)16)1-6(3-11)12-4-14;1-2(3,4)5;2-1-3/h9-10H,6-8H2,1-5H3;2,4,6-7H,1H2,(H,12,14)(H,13,15,16);1H3;1H,(H2,2,3)/t9-,10?;;;/m0.../s1
InChIKeyHZQNNWCPXMDIEX-FCYUEVFASA-N
MW563.59 g/mol
LogP2.14
Rot. Bonds5

About 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

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 (PubChem CID 170631902) has the molecular formula C25H37F4N5O5 and a molecular weight of 563.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170631902
Molecular FormulaC25H37F4N5O5
Molecular Weight563.59 g/mol
Exact Mass563.27
IUPAC NameN-[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
SMILESCC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CC(F)(F)F.N#CC(CC1=CC(F)C(=O)NC1=O)NC=O.NC=O
InChIInChI=1S/C13H23NO.C9H8FN3O3.C2H3F3.CH3NO/c1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;10-7-2-5(8(15)13-9(7)16)1-6(3-11)12-4-14;1-2(3,4)5;2-1-3/h9-10H,6-8H2,1-5H3;2,4,6-7H,1H2,(H,12,14)(H,13,15,16);1H3;1H,(H2,2,3)/t9-,10?;;;/m0.../s1
InChIKeyHZQNNWCPXMDIEX-FCYUEVFASA-N
XLogP2.14
TPSA162.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide
CID 170632271
acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
CID 170632289
3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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 170632330
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
N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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 170632492
N-[1-cyano-2-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide
CID 170632543
(1S,2S,5S)-N-[1-cyano-2-(3-fluoro-2,6-dioxo-3H-pyridin-5-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 177912985

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CC(F)(F)F.N#CC(CC1=CC(F)C(=O)NC1=O)NC=O.NC=O.
What is the InChIKey of 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?
The InChIKey is HZQNNWCPXMDIEX-FCYUEVFASA-N. The full InChI is InChI=1S/C13H23NO.C9H8FN3O3.C2H3F3.CH3NO/c1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;10-7-2-5(8(15)13-9(7)16)1-6(3-11)12-4-14;1-2(3,4)5;2-1-3/h9-10H,6-8H2,1-5H3;2,4,6-7H,1H2,(H,12,14)(H,13,15,16);1H3;1H,(H2,2,3)/t9-,10?;;;/m0.../s1.
What are the key properties of 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?
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 has a molecular weight of 563.59 g/mol, XLogP of 2.14, 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-(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 is sourced from PubChem (CID 170631902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).