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

C31H32F3N5O4 — CID 175899193

IUPAC(1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)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)OC3(C)CC3)C4(C)C)c12
InChIInChI=1S/C31H32F3N5O4/c1-6-17-8-7-9-18-13-36-14-19(22(17)18)21(12-35)37-26(40)25-23-20(29(23,3)4)15-39(25)27(41)24(38-28(42)31(32,33)34)16(2)43-30(5)10-11-30/h1,7-9,13-14,16,20-21,23-25H,10-11,15H2,2-5H3,(H,37,40)(H,38,42)/t16-,20+,21?,23+,24+,25+/m1/s1
InChIKeyXREVSRHKXATJBW-GTCYHFGESA-N
MW595.62 g/mol
LogP3.38
Rot. Bonds8

About (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)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-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 175899193) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)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-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID175899193
Molecular FormulaC31H32F3N5O4
Molecular Weight595.62 g/mol
Exact Mass595.24
IUPAC Name(1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)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)OC3(C)CC3)C4(C)C)c12
InChIInChI=1S/C31H32F3N5O4/c1-6-17-8-7-9-18-13-36-14-19(22(17)18)21(12-35)37-26(40)25-23-20(29(23,3)4)15-39(25)27(41)24(38-28(42)31(32,33)34)16(2)43-30(5)10-11-30/h1,7-9,13-14,16,20-21,23-25H,10-11,15H2,2-5H3,(H,37,40)(H,38,42)/t16-,20+,21?,23+,24+,25+/m1/s1
InChIKeyXREVSRHKXATJBW-GTCYHFGESA-N
XLogP3.38
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.62
LogP ≤ 53.38
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-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167523025
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522218
(1R,2S,5S)-N-[cyano-(3-ethynyl-[1,2]thiazolo[5,4-c]pyridin-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 167521306
(1R,2S,5S)-N-[cyano(2,7-naphthyridin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167199
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[3-pyridin-3-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170164793
(1R,2S,5S)-N-[1-cyano-3-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)propyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521711
(1R,2S,5S)-2-[[cyano(isoquinolin-4-yl)methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170167512
(2S)-N-[cyano(isoquinolin-4-yl)methyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522030
(1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899330
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167398
(1R,2S,5S)-N-[cyano-(4-methoxypyrazolo[1,5-a]pyrazin-3-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 175899293
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(pyrimidin-5-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175933828

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-(1-methylcyclopropyl)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-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175899193) is (1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)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-(1-methylcyclopropyl)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-(1-methylcyclopropyl)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)OC3(C)CC3)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-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is XREVSRHKXATJBW-GTCYHFGESA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-6-17-8-7-9-18-13-36-14-19(22(17)18)21(12-35)37-26(40)25-23-20(29(23,3)4)15-39(25)27(41)24(38-28(42)31(32,33)34)16(2)43-30(5)10-11-30/h1,7-9,13-14,16,20-21,23-25H,10-11,15H2,2-5H3,(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-(1-methylcyclopropyl)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-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 595.62 g/mol, XLogP of 3.38, 8 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-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 175899193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).