(2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide

C25H29ClF3N5O4 — CID 167521389

IUPAC(2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide
SMILESCOCCC(=O)N1CC(C)(C)C(C)[C@H]1C(=O)NC(C#N)c1cncc2cccc(Cl)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C23H27ClN4O3.C2H2F3NO/c1-14-21(28(13-23(14,2)3)19(29)8-9-31-4)22(30)27-18(10-25)16-12-26-11-15-6-5-7-17(24)20(15)16;3-2(4,5)1(6)7/h5-7,11-12,14,18,21H,8-9,13H2,1-4H3,(H,27,30);(H2,6,7)/t14?,18?,21-;/m0./s1
InChIKeySCXMLYXNVWMADG-LJYJDYPDSA-N
MW555.99 g/mol
LogP3.51
Rot. Bonds6

About (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide

(2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide (PubChem CID 167521389) has the molecular formula C25H29ClF3N5O4 and a molecular weight of 555.99 g/mol. Its IUPAC name is (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name(2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide
PubChem CID167521389
Molecular FormulaC25H29ClF3N5O4
Molecular Weight555.99 g/mol
Exact Mass555.19
IUPAC Name(2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide
SMILESCOCCC(=O)N1CC(C)(C)C(C)[C@H]1C(=O)NC(C#N)c1cncc2cccc(Cl)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C23H27ClN4O3.C2H2F3NO/c1-14-21(28(13-23(14,2)3)19(29)8-9-31-4)22(30)27-18(10-25)16-12-26-11-15-6-5-7-17(24)20(15)16;3-2(4,5)1(6)7/h5-7,11-12,14,18,21H,8-9,13H2,1-4H3,(H,27,30);(H2,6,7)/t14?,18?,21-;/m0./s1
InChIKeySCXMLYXNVWMADG-LJYJDYPDSA-N
XLogP3.51
TPSA138.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.99
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide with MolForge

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Related Compounds

US20240336610, Example 22
CID 167451192
N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 167521353
(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
N-[cyano(isoquinolin-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 167521789
(2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane
CID 167521891
N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521911
N-[cyano-(5,7-dichloroisoquinolin-4-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521989
(2S)-N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 167522002
N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;methane;2,2,2-trifluoroacetamide
CID 167522066
(1R,2S,5S)-N-[3-(5-chloroisoquinolin-4-yl)-1-cyanopropyl]-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 167522156
(1R,2S,5S)-N-[cyano-(7,8-dichloroisoquinolin-4-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 167522294
(1R,2S,5S)-N-[cyano(isoquinolin-4-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 167522464

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide?
The IUPAC name of (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide (CID 167521389) is (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide.
What is the SMILES notation for (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide?
The canonical SMILES for (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide is COCCC(=O)N1CC(C)(C)C(C)[C@H]1C(=O)NC(C#N)c1cncc2cccc(Cl)c12.NC(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide?
The InChIKey is SCXMLYXNVWMADG-LJYJDYPDSA-N. The full InChI is InChI=1S/C23H27ClN4O3.C2H2F3NO/c1-14-21(28(13-23(14,2)3)19(29)8-9-31-4)22(30)27-18(10-25)16-12-26-11-15-6-5-7-17(24)20(15)16;3-2(4,5)1(6)7/h5-7,11-12,14,18,21H,8-9,13H2,1-4H3,(H,27,30);(H2,6,7)/t14?,18?,21-;/m0./s1.
What are the key properties of (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide?
(2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide has a molecular weight of 555.99 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).