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

C28H34F3N5O4 — CID 167521409

IUPACN-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESC#Cc1cccc2cncc(C(C#N)NC=O)c12.CO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.NC(=O)C(F)(F)F
InChIInChI=1S/C14H9N3O.C12H23NO2.C2H2F3NO/c1-2-10-4-3-5-11-7-16-8-12(14(10)11)13(6-15)17-9-18;1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7/h1,3-5,7-9,13H,(H,17,18);9-10H,6-8H2,1-5H3;(H2,6,7)/t;9?,10-;/m.1./s1
InChIKeyUERXUOPIDUISNM-MUXCAIEMSA-N
MW561.61 g/mol
LogP3.48
Rot. Bonds6

About 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

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 (PubChem CID 167521409) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
PubChem CID167521409
Molecular FormulaC28H34F3N5O4
Molecular Weight561.61 g/mol
Exact Mass561.26
IUPAC NameN-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESC#Cc1cccc2cncc(C(C#N)NC=O)c12.CO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.NC(=O)C(F)(F)F
InChIInChI=1S/C14H9N3O.C12H23NO2.C2H2F3NO/c1-2-10-4-3-5-11-7-16-8-12(14(10)11)13(6-15)17-9-18;1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7/h1,3-5,7-9,13H,(H,17,18);9-10H,6-8H2,1-5H3;(H2,6,7)/t;9?,10-;/m.1./s1
InChIKeyUERXUOPIDUISNM-MUXCAIEMSA-N
XLogP3.48
TPSA138.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoroacetamide;trimethyl-[(2R)-4-oxo-4-(3,3,4-trimethylpyrrolidin-1-yl)butan-2-yl]oxyazanium
CID 167521232
6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide
CID 167521254
(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-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521315
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-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521330
N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521595
(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
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521896

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cccc2cncc(C(C#N)NC=O)c12.CO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.NC(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is UERXUOPIDUISNM-MUXCAIEMSA-N. The full InChI is InChI=1S/C14H9N3O.C12H23NO2.C2H2F3NO/c1-2-10-4-3-5-11-7-16-8-12(14(10)11)13(6-15)17-9-18;1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7/h1,3-5,7-9,13H,(H,17,18);9-10H,6-8H2,1-5H3;(H2,6,7)/t;9?,10-;/m.1./s1.
What are the key properties of 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?
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 has a molecular weight of 561.61 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167521409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).