N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide

C19H17FN4O2 — CID 170539804

IUPACN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(CF)cc12
InChIInChI=1S/C19H17FN4O2/c20-8-11-1-2-16-15(5-11)14(3-4-22-16)19(26)23-10-18(25)24-13(9-21)6-12-7-17(12)24/h1-5,12-13,17H,6-8,10H2,(H,23,26)/t12-,13+,17+/m1/s1
InChIKeyZCNXSAJUSHKWOB-IGCXYCKISA-N
MW352.37 g/mol
LogP1.95
Rot. Bonds4

About N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide

N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide (PubChem CID 170539804) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide
PubChem CID170539804
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(CF)cc12
InChIInChI=1S/C19H17FN4O2/c20-8-11-1-2-16-15(5-11)14(3-4-22-16)19(26)23-10-18(25)24-13(9-21)6-12-7-17(12)24/h1-5,12-13,17H,6-8,10H2,(H,23,26)/t12-,13+,17+/m1/s1
InChIKeyZCNXSAJUSHKWOB-IGCXYCKISA-N
XLogP1.95
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide (CID 170539804) is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(CF)cc12.
What is the InChIKey of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide?
The InChIKey is ZCNXSAJUSHKWOB-IGCXYCKISA-N. The full InChI is InChI=1S/C19H17FN4O2/c20-8-11-1-2-16-15(5-11)14(3-4-22-16)19(26)23-10-18(25)24-13(9-21)6-12-7-17(12)24/h1-5,12-13,17H,6-8,10H2,(H,23,26)/t12-,13+,17+/m1/s1.
What are the key properties of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide?
N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide has a molecular weight of 352.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(fluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 170539804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).