(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

C34H36F3N5O4 — CID 167521531

IUPAC(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
SMILESCC#Cc1cccc2cncc(CC(C#N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC4(C)CC4)CC45CC34C5(C)C)c12
InChIInChI=1S/C34H36F3N5O4/c1-6-8-20-9-7-10-21-15-39-16-22(24(20)21)13-23(14-38)40-27(43)26-33-17-32(33,30(33,3)4)18-42(26)28(44)25(41-29(45)34(35,36)37)19(2)46-31(5)11-12-31/h7,9-10,15-16,19,23,25-26H,11-13,17-18H2,1-5H3,(H,40,43)(H,41,45)/t19-,23?,25+,26-,32?,33?/m1/s1
InChIKeyTVLXNDXTPPZWIJ-DMYFWMMDSA-N
MW635.69 g/mol
LogP3.79
Rot. Bonds9

About (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

(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 (PubChem CID 167521531) has the molecular formula C34H36F3N5O4 and a molecular weight of 635.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167521531
Molecular FormulaC34H36F3N5O4
Molecular Weight635.69 g/mol
Exact Mass635.27
IUPAC Name(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
SMILESCC#Cc1cccc2cncc(CC(C#N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC4(C)CC4)CC45CC34C5(C)C)c12
InChIInChI=1S/C34H36F3N5O4/c1-6-8-20-9-7-10-21-15-39-16-22(24(20)21)13-23(14-38)40-27(43)26-33-17-32(33,30(33,3)4)18-42(26)28(44)25(41-29(45)34(35,36)37)19(2)46-31(5)11-12-31/h7,9-10,15-16,19,23,25-26H,11-13,17-18H2,1-5H3,(H,40,43)(H,41,45)/t19-,23?,25+,26-,32?,33?/m1/s1
InChIKeyTVLXNDXTPPZWIJ-DMYFWMMDSA-N
XLogP3.79
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.69
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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
(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
(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
(1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-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 167521904
N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167521928
N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521968
(1R,2S,5S)-N-[2-(5-bromoisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522000

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#Cc1cccc2cncc(CC(C#N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC4(C)CC4)CC45CC34C5(C)C)c12.
What is the InChIKey of (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?
The InChIKey is TVLXNDXTPPZWIJ-DMYFWMMDSA-N. The full InChI is InChI=1S/C34H36F3N5O4/c1-6-8-20-9-7-10-21-15-39-16-22(24(20)21)13-23(14-38)40-27(43)26-33-17-32(33,30(33,3)4)18-42(26)28(44)25(41-29(45)34(35,36)37)19(2)46-31(5)11-12-31/h7,9-10,15-16,19,23,25-26H,11-13,17-18H2,1-5H3,(H,40,43)(H,41,45)/t19-,23?,25+,26-,32?,33?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 635.69 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167521531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).