N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide

C33H42F3N5O4 — CID 167522451

IUPACN-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide
SMILESCC#Cc1cccc2cncc(C(C#N)NC=O)c12.CC1CN(C(=O)C[C@@H](C)OC2(C)CC2)CC1(C)C.CNC(=O)C(F)(F)F
InChIInChI=1S/C15H11N3O.C15H27NO2.C3H4F3NO/c1-2-4-11-5-3-6-12-8-17-9-13(15(11)12)14(7-16)18-10-19;1-11-9-16(10-14(11,3)4)13(17)8-12(2)18-15(5)6-7-15;1-7-2(8)3(4,5)6/h3,5-6,8-10,14H,1H3,(H,18,19);11-12H,6-10H2,1-5H3;1H3,(H,7,8)/t;11?,12-;/m.1./s1
InChIKeySZDNZXWUTITQDZ-ZTZCYDPHSA-N
MW629.72 g/mol
LogP5.05
Rot. Bonds7

About N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide

N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide (PubChem CID 167522451) has the molecular formula C33H42F3N5O4 and a molecular weight of 629.72 g/mol. Its IUPAC name is N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide
PubChem CID167522451
Molecular FormulaC33H42F3N5O4
Molecular Weight629.72 g/mol
Exact Mass629.32
IUPAC NameN-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide
SMILESCC#Cc1cccc2cncc(C(C#N)NC=O)c12.CC1CN(C(=O)C[C@@H](C)OC2(C)CC2)CC1(C)C.CNC(=O)C(F)(F)F
InChIInChI=1S/C15H11N3O.C15H27NO2.C3H4F3NO/c1-2-4-11-5-3-6-12-8-17-9-13(15(11)12)14(7-16)18-10-19;1-11-9-16(10-14(11,3)4)13(17)8-12(2)18-15(5)6-7-15;1-7-2(8)3(4,5)6/h3,5-6,8-10,14H,1H3,(H,18,19);11-12H,6-10H2,1-5H3;1H3,(H,7,8)/t;11?,12-;/m.1./s1
InChIKeySZDNZXWUTITQDZ-ZTZCYDPHSA-N
XLogP5.05
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 55.05
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-[(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-[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
(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
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
(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-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide (CID 167522451) is N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide is CC#Cc1cccc2cncc(C(C#N)NC=O)c12.CC1CN(C(=O)C[C@@H](C)OC2(C)CC2)CC1(C)C.CNC(=O)C(F)(F)F.
What is the InChIKey of N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide?
The InChIKey is SZDNZXWUTITQDZ-ZTZCYDPHSA-N. The full InChI is InChI=1S/C15H11N3O.C15H27NO2.C3H4F3NO/c1-2-4-11-5-3-6-12-8-17-9-13(15(11)12)14(7-16)18-10-19;1-11-9-16(10-14(11,3)4)13(17)8-12(2)18-15(5)6-7-15;1-7-2(8)3(4,5)6/h3,5-6,8-10,14H,1H3,(H,18,19);11-12H,6-10H2,1-5H3;1H3,(H,7,8)/t;11?,12-;/m.1./s1.
What are the key properties of N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide?
N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide has a molecular weight of 629.72 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 167522451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).