(2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide

C28H35BrF3N5O4 — CID 167521922

IUPAC(2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide
SMILESCC1[C@@H](C(=O)NC(C#N)c2cncc3cccc(Br)c23)N(C(=O)CCOC(C)(C)C)CC1(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C26H33BrN4O3.C2H2F3NO/c1-16-23(31(15-26(16,5)6)21(32)10-11-34-25(2,3)4)24(33)30-20(12-28)18-14-29-13-17-8-7-9-19(27)22(17)18;3-2(4,5)1(6)7/h7-9,13-14,16,20,23H,10-11,15H2,1-6H3,(H,30,33);(H2,6,7)/t16?,20?,23-;/m0./s1
InChIKeyRALUBHLOQPECJM-IPKNLPOJSA-N
MW642.52 g/mol
LogP4.79
Rot. Bonds6

About (2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide

(2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide (PubChem CID 167521922) has the molecular formula C28H35BrF3N5O4 and a molecular weight of 642.52 g/mol. Its IUPAC name is (2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name(2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide
PubChem CID167521922
Molecular FormulaC28H35BrF3N5O4
Molecular Weight642.52 g/mol
Exact Mass641.18
IUPAC Name(2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide
SMILESCC1[C@@H](C(=O)NC(C#N)c2cncc3cccc(Br)c23)N(C(=O)CCOC(C)(C)C)CC1(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C26H33BrN4O3.C2H2F3NO/c1-16-23(31(15-26(16,5)6)21(32)10-11-34-25(2,3)4)24(33)30-20(12-28)18-14-29-13-17-8-7-9-19(27)22(17)18;3-2(4,5)1(6)7/h7-9,13-14,16,20,23H,10-11,15H2,1-6H3,(H,30,33);(H2,6,7)/t16?,20?,23-;/m0./s1
InChIKeyRALUBHLOQPECJM-IPKNLPOJSA-N
XLogP4.79
TPSA138.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.52
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane
CID 167522901
(1R,2S,5S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-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 175899193
(2S)-N-[cyano(isoquinolin-4-yl)methyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522030
(1R,2S,5S)-2-[[cyano(isoquinolin-4-yl)methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170167512
(1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899330
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167522113
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193492
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[3-pyridin-3-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170164793
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(pyrimidin-5-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175933828
(1R,2S,5S)-N-[cyano(2,7-naphthyridin-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 170167199
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167398
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[3-ethoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194057

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide?
The IUPAC name of (2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide (CID 167521922) is (2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide.
What is the SMILES notation for (2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide?
The canonical SMILES for (2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide is CC1[C@@H](C(=O)NC(C#N)c2cncc3cccc(Br)c23)N(C(=O)CCOC(C)(C)C)CC1(C)C.NC(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide?
The InChIKey is RALUBHLOQPECJM-IPKNLPOJSA-N. The full InChI is InChI=1S/C26H33BrN4O3.C2H2F3NO/c1-16-23(31(15-26(16,5)6)21(32)10-11-34-25(2,3)4)24(33)30-20(12-28)18-14-29-13-17-8-7-9-19(27)22(17)18;3-2(4,5)1(6)7/h7-9,13-14,16,20,23H,10-11,15H2,1-6H3,(H,30,33);(H2,6,7)/t16?,20?,23-;/m0./s1.
What are the key properties of (2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide?
(2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide has a molecular weight of 642.52 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).