(1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H34F3N5O4 — CID 175899127

IUPAC(1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#Cc1cccc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC(C)(C)C)C4(C)C)c12
InChIInChI=1S/C31H34F3N5O4/c1-8-17-10-9-11-18-13-36-14-19(22(17)18)21(12-35)37-26(40)25-23-20(30(23,6)7)15-39(25)27(41)24(16(2)43-29(3,4)5)38-28(42)31(32,33)34/h1,9-11,13-14,16,20-21,23-25H,15H2,2-7H3,(H,37,40)(H,38,42)/t16-,20+,21?,23+,24+,25+/m1/s1
InChIKeyQRIWKYFOKAEVHV-GTCYHFGESA-N
MW597.64 g/mol
LogP3.63
Rot. Bonds7

About (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 175899127) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID175899127
Molecular FormulaC31H34F3N5O4
Molecular Weight597.64 g/mol
Exact Mass597.26
IUPAC Name(1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#Cc1cccc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC(C)(C)C)C4(C)C)c12
InChIInChI=1S/C31H34F3N5O4/c1-8-17-10-9-11-18-13-36-14-19(22(17)18)21(12-35)37-26(40)25-23-20(30(23,6)7)15-39(25)27(41)24(16(2)43-29(3,4)5)38-28(42)31(32,33)34/h1,9-11,13-14,16,20-21,23-25H,15H2,2-7H3,(H,37,40)(H,38,42)/t16-,20+,21?,23+,24+,25+/m1/s1
InChIKeyQRIWKYFOKAEVHV-GTCYHFGESA-N
XLogP3.63
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.64
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-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 (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175899127) is (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#Cc1cccc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC(C)(C)C)C4(C)C)c12.
What is the InChIKey of (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is QRIWKYFOKAEVHV-GTCYHFGESA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-8-17-10-9-11-18-13-36-14-19(22(17)18)21(12-35)37-26(40)25-23-20(30(23,6)7)15-39(25)27(41)24(16(2)43-29(3,4)5)38-28(42)31(32,33)34/h1,9-11,13-14,16,20-21,23-25H,15H2,2-7H3,(H,37,40)(H,38,42)/t16-,20+,21?,23+,24+,25+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 597.64 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 175899127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).