(1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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

C35H40F3N5O4 — CID 167521880

IUPAC(1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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
SMILESC#Cc1cccc2cncc(CCCC(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)CCC3)C4(C)C)c12
InChIInChI=1S/C35H40F3N5O4/c1-6-21-10-7-11-22-17-40-18-23(26(21)22)12-8-13-24(16-39)41-30(44)29-27-25(33(27,3)4)19-43(29)31(45)28(42-32(46)35(36,37)38)20(2)47-34(5)14-9-15-34/h1,7,10-11,17-18,20,24-25,27-29H,8-9,12-15,19H2,2-5H3,(H,41,44)(H,42,46)/t20-,24?,25+,27+,28+,29+/m1/s1
InChIKeyWQLXPRYXPLPXOG-RWMARCPJSA-N
MW651.73 g/mol
LogP4.42
Rot. Bonds11

About (1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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

(1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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 (PubChem CID 167521880) has the molecular formula C35H40F3N5O4 and a molecular weight of 651.73 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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.

Molecular Properties

Compound Name(1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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
PubChem CID167521880
Molecular FormulaC35H40F3N5O4
Molecular Weight651.73 g/mol
Exact Mass651.30
IUPAC Name(1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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
SMILESC#Cc1cccc2cncc(CCCC(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)CCC3)C4(C)C)c12
InChIInChI=1S/C35H40F3N5O4/c1-6-21-10-7-11-22-17-40-18-23(26(21)22)12-8-13-24(16-39)41-30(44)29-27-25(33(27,3)4)19-43(29)31(45)28(42-32(46)35(36,37)38)20(2)47-34(5)14-9-15-34/h1,7,10-11,17-18,20,24-25,27-29H,8-9,12-15,19H2,2-5H3,(H,41,44)(H,42,46)/t20-,24?,25+,27+,28+,29+/m1/s1
InChIKeyWQLXPRYXPLPXOG-RWMARCPJSA-N
XLogP4.42
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.73
LogP ≤ 54.42
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-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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 with MolForge

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Related Compounds

US20240336610, Example 22
CID 167451192
(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
(1R,2S,5S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-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 167521529
(2S)-N-[1-cyano-2-(5-prop-1-ynylisoquinolin-4-yl)ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
CID 167521531
(1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521554
(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
Tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 167521736

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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?
The IUPAC name of (1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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 167521880) is (1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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.
What is the SMILES notation for (1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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?
The canonical SMILES for (1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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 is C#Cc1cccc2cncc(CCCC(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)CCC3)C4(C)C)c12.
What is the InChIKey of (1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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?
The InChIKey is WQLXPRYXPLPXOG-RWMARCPJSA-N. The full InChI is InChI=1S/C35H40F3N5O4/c1-6-21-10-7-11-22-17-40-18-23(26(21)22)12-8-13-24(16-39)41-30(44)29-27-25(33(27,3)4)19-43(29)31(45)28(42-32(46)35(36,37)38)20(2)47-34(5)14-9-15-34/h1,7,10-11,17-18,20,24-25,27-29H,8-9,12-15,19H2,2-5H3,(H,41,44)(H,42,46)/t20-,24?,25+,27+,28+,29+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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?
(1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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 has a molecular weight of 651.73 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-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 is sourced from PubChem (CID 167521880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).