N-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide

C27H25F3N4O3 — CID 155809426

IUPACN-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide
SMILESCOCc1ccc(NC(=O)Cn2ccc3c(NC(C)c4ccc(C(F)(F)F)nc4)cccc3c2=O)cc1
InChIInChI=1S/C27H25F3N4O3/c1-17(19-8-11-24(31-14-19)27(28,29)30)32-23-5-3-4-22-21(23)12-13-34(26(22)36)15-25(35)33-20-9-6-18(7-10-20)16-37-2/h3-14,17,32H,15-16H2,1-2H3,(H,33,35)
InChIKeyQYKVGCIJEKNKJB-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.37
Rot. Bonds8

About N-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide

N-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide (PubChem CID 155809426) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide
PubChem CID155809426
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC NameN-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide
SMILESCOCc1ccc(NC(=O)Cn2ccc3c(NC(C)c4ccc(C(F)(F)F)nc4)cccc3c2=O)cc1
InChIInChI=1S/C27H25F3N4O3/c1-17(19-8-11-24(31-14-19)27(28,29)30)32-23-5-3-4-22-21(23)12-13-34(26(22)36)15-25(35)33-20-9-6-18(7-10-20)16-37-2/h3-14,17,32H,15-16H2,1-2H3,(H,33,35)
InChIKeyQYKVGCIJEKNKJB-UHFFFAOYSA-N
XLogP5.37
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide?
The IUPAC name of N-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide (CID 155809426) is N-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide is COCc1ccc(NC(=O)Cn2ccc3c(NC(C)c4ccc(C(F)(F)F)nc4)cccc3c2=O)cc1.
What is the InChIKey of N-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide?
The InChIKey is QYKVGCIJEKNKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-17(19-8-11-24(31-14-19)27(28,29)30)32-23-5-3-4-22-21(23)12-13-34(26(22)36)15-25(35)33-20-9-6-18(7-10-20)16-37-2/h3-14,17,32H,15-16H2,1-2H3,(H,33,35).
What are the key properties of N-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide?
N-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide has a molecular weight of 510.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methoxymethyl)phenyl]-2-[1-oxo-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylamino]isoquinolin-2-yl]acetamide is sourced from PubChem (CID 155809426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).