(1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H36F3N5O4 — CID 167521702

IUPAC(1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#Cc1cccc2cncc(CCCC(C#N)NC(=O)[C@@H]3[C@H]4C(C)(C)[C@@]4(C)CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC)c12
InChIInChI=1S/C32H36F3N5O4/c1-7-19-10-8-11-20-15-37-16-21(23(19)20)12-9-13-22(14-36)38-27(41)25-26-30(3,4)31(26,5)17-40(25)28(42)24(18(2)44-6)39-29(43)32(33,34)35/h1,8,10-11,15-16,18,22,24-26H,9,12-13,17H2,2-6H3,(H,38,41)(H,39,43)/t18-,22?,24+,25+,26+,31+/m1/s1
InChIKeyVGIBAFQQKWGLTH-HUVJYRNPSA-N
MW611.67 g/mol
LogP3.50
Rot. Bonds10

About (1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167521702) has the molecular formula C32H36F3N5O4 and a molecular weight of 611.67 g/mol. Its IUPAC name is (1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167521702
Molecular FormulaC32H36F3N5O4
Molecular Weight611.67 g/mol
Exact Mass611.27
IUPAC Name(1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#Cc1cccc2cncc(CCCC(C#N)NC(=O)[C@@H]3[C@H]4C(C)(C)[C@@]4(C)CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC)c12
InChIInChI=1S/C32H36F3N5O4/c1-7-19-10-8-11-20-15-37-16-21(23(19)20)12-9-13-22(14-36)38-27(41)25-26-30(3,4)31(26,5)17-40(25)28(42)24(18(2)44-6)39-29(43)32(33,34)35/h1,8,10-11,15-16,18,22,24-26H,9,12-13,17H2,2-6H3,(H,38,41)(H,39,43)/t18-,22?,24+,25+,26+,31+/m1/s1
InChIKeyVGIBAFQQKWGLTH-HUVJYRNPSA-N
XLogP3.50
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.67
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-isoquinolin-5-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 145952878
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-isoquinolin-5-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 145956458
US20240336610, Example 22
CID 167451192
US20240336610, Example 29
CID 167451200
US20240336610, Example 33
CID 167451211
US20240336610, Example 36
CID 167993661
(1R,2S,5S)-N-[1-cyano-2-(5-prop-1-ynylisoquinolin-4-yl)ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521260
(1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521279
(3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide
CID 167521284
(1R,2S,5S)-N-[cyano-[7-(trifluoromethyl)isoquinolin-4-yl]methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521305
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[3.4]octane-7-carboxamide
CID 167521327
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521409

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521702) is (1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#Cc1cccc2cncc(CCCC(C#N)NC(=O)[C@@H]3[C@H]4C(C)(C)[C@@]4(C)CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC)c12.
What is the InChIKey of (1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is VGIBAFQQKWGLTH-HUVJYRNPSA-N. The full InChI is InChI=1S/C32H36F3N5O4/c1-7-19-10-8-11-20-15-37-16-21(23(19)20)12-9-13-22(14-36)38-27(41)25-26-30(3,4)31(26,5)17-40(25)28(42)24(18(2)44-6)39-29(43)32(33,34)35/h1,8,10-11,15-16,18,22,24-26H,9,12-13,17H2,2-6H3,(H,38,41)(H,39,43)/t18-,22?,24+,25+,26+,31+/m1/s1.
What are the key properties of (1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 611.67 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167521702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).