2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C28H30F3N7O — CID 130386685

IUPAC2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCN(Cc2ccc(NC(=O)Cc3cc(-c4ccc5cc(N)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H30F3N7O/c1-36-7-9-38(10-8-36)17-20-5-6-22(13-24(20)28(29,30)31)34-27(39)15-23-14-25(37(2)35-23)19-4-3-18-12-26(32)33-16-21(18)11-19/h3-6,11-14,16H,7-10,15,17H2,1-2H3,(H2,32,33)(H,34,39)
InChIKeyYABXEIWYBNJBJZ-UHFFFAOYSA-N
MW537.59 g/mol
LogP4.16
Rot. Bonds6

About 2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 130386685) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is 2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID130386685
Molecular FormulaC28H30F3N7O
Molecular Weight537.59 g/mol
Exact Mass537.25
IUPAC Name2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCN(Cc2ccc(NC(=O)Cc3cc(-c4ccc5cc(N)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H30F3N7O/c1-36-7-9-38(10-8-36)17-20-5-6-22(13-24(20)28(29,30)31)34-27(39)15-23-14-25(37(2)35-23)19-4-3-18-12-26(32)33-16-21(18)11-19/h3-6,11-14,16H,7-10,15,17H2,1-2H3,(H2,32,33)(H,34,39)
InChIKeyYABXEIWYBNJBJZ-UHFFFAOYSA-N
XLogP4.16
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 130386685) is 2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CN1CCN(Cc2ccc(NC(=O)Cc3cc(-c4ccc5cc(N)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YABXEIWYBNJBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O/c1-36-7-9-38(10-8-36)17-20-5-6-22(13-24(20)28(29,30)31)34-27(39)15-23-14-25(37(2)35-23)19-4-3-18-12-26(32)33-16-21(18)11-19/h3-6,11-14,16H,7-10,15,17H2,1-2H3,(H2,32,33)(H,34,39).
What are the key properties of 2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 537.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 130386685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).