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

C28H29F3N6O — CID 130386704

IUPAC2-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCN(Cc2ccc(NC(=O)Cc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F3N6O/c1-35-9-11-37(12-10-35)18-21-5-6-23(14-25(21)28(29,30)31)33-27(38)16-24-15-26(36(2)34-24)20-4-3-19-7-8-32-17-22(19)13-20/h3-8,13-15,17H,9-12,16,18H2,1-2H3,(H,33,38)
InChIKeyYIQZDQFHWHKCDP-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.58
Rot. Bonds6

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

2-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 130386704) has the molecular formula C28H29F3N6O and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID130386704
Molecular FormulaC28H29F3N6O
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC Name2-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCN(Cc2ccc(NC(=O)Cc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F3N6O/c1-35-9-11-37(12-10-35)18-21-5-6-23(14-25(21)28(29,30)31)33-27(38)16-24-15-26(36(2)34-24)20-4-3-19-7-8-32-17-22(19)13-20/h3-8,13-15,17H,9-12,16,18H2,1-2H3,(H,33,38)
InChIKeyYIQZDQFHWHKCDP-UHFFFAOYSA-N
XLogP4.58
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 130386704) is 2-(5-isoquinolin-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-isoquinolin-7-yl-1-methylpyrazol-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CN1CCN(Cc2ccc(NC(=O)Cc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YIQZDQFHWHKCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O/c1-35-9-11-37(12-10-35)18-21-5-6-23(14-25(21)28(29,30)31)33-27(38)16-24-15-26(36(2)34-24)20-4-3-19-7-8-32-17-22(19)13-20/h3-8,13-15,17H,9-12,16,18H2,1-2H3,(H,33,38).
What are the key properties of 2-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
2-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 522.58 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 130386704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).