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

C27H34Cl2F3N5O3 — CID 167521989

IUPACN-[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
SMILESCC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.N#CC(NC=O)c1cncc2cc(Cl)cc(Cl)c12
InChIInChI=1S/C12H7Cl2N3O.C11H17F3N2O2.C4H10/c13-8-1-7-4-16-5-9(11(3-15)17-6-18)12(7)10(14)2-8;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3/h1-2,4-6,11H,(H,17,18);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3/t;7-;/m.0./s1
InChIKeyAAMYRPLWMKLIQP-IXSARBFQSA-N
MW604.50 g/mol
LogP5.68
Rot. Bonds5

About 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

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 (PubChem CID 167521989) has the molecular formula C27H34Cl2F3N5O3 and a molecular weight of 604.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167521989
Molecular FormulaC27H34Cl2F3N5O3
Molecular Weight604.50 g/mol
Exact Mass603.20
IUPAC NameN-[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
SMILESCC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.N#CC(NC=O)c1cncc2cc(Cl)cc(Cl)c12
InChIInChI=1S/C12H7Cl2N3O.C11H17F3N2O2.C4H10/c13-8-1-7-4-16-5-9(11(3-15)17-6-18)12(7)10(14)2-8;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3/h1-2,4-6,11H,(H,17,18);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3/t;7-;/m.0./s1
InChIKeyAAMYRPLWMKLIQP-IXSARBFQSA-N
XLogP5.68
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.50
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.N#CC(NC=O)c1cncc2cc(Cl)cc(Cl)c12.
What is the InChIKey of 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?
The InChIKey is AAMYRPLWMKLIQP-IXSARBFQSA-N. The full InChI is InChI=1S/C12H7Cl2N3O.C11H17F3N2O2.C4H10/c13-8-1-7-4-16-5-9(11(3-15)17-6-18)12(7)10(14)2-8;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3/h1-2,4-6,11H,(H,17,18);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3/t;7-;/m.0./s1.
What are the key properties of 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?
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 has a molecular weight of 604.50 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167521989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).