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

C28H30F3N7O — CID 130386787

IUPACN-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCN(Cc2ccc(CC(=O)Nc3cc(-c4ccc5cc(N)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H30F3N7O/c1-36-7-9-38(10-8-36)17-21-4-3-18(11-23(21)28(29,30)31)12-27(39)34-26-15-24(37(2)35-26)20-6-5-19-14-25(32)33-16-22(19)13-20/h3-6,11,13-16H,7-10,12,17H2,1-2H3,(H2,32,33)(H,34,35,39)
InChIKeyHNHSOPBQWPBRJU-UHFFFAOYSA-N
MW537.59 g/mol
LogP4.16
Rot. Bonds6

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

N-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 130386787) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID130386787
Molecular FormulaC28H30F3N7O
Molecular Weight537.59 g/mol
Exact Mass537.25
IUPAC NameN-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCN(Cc2ccc(CC(=O)Nc3cc(-c4ccc5cc(N)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H30F3N7O/c1-36-7-9-38(10-8-36)17-21-4-3-18(11-23(21)28(29,30)31)12-27(39)34-26-15-24(37(2)35-26)20-6-5-19-14-25(32)33-16-22(19)13-20/h3-6,11,13-16H,7-10,12,17H2,1-2H3,(H2,32,33)(H,34,35,39)
InChIKeyHNHSOPBQWPBRJU-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 N-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 130386787) is N-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CN1CCN(Cc2ccc(CC(=O)Nc3cc(-c4ccc5cc(N)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HNHSOPBQWPBRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O/c1-36-7-9-38(10-8-36)17-21-4-3-18(11-23(21)28(29,30)31)12-27(39)34-26-15-24(37(2)35-26)20-6-5-19-14-25(32)33-16-22(19)13-20/h3-6,11,13-16H,7-10,12,17H2,1-2H3,(H2,32,33)(H,34,35,39).
What are the key properties of N-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
N-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[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 N-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 130386787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).