3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide

C33H30Cl2F3N5O2 — CID 138724570

IUPAC3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OCCN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2cc(Cl)c(Cl)cc12
InChIInChI=1S/C33H30Cl2F3N5O2/c1-20-3-4-22(15-21(20)5-7-25-26-18-29(35)28(34)16-23(26)19-40-31(25)39)32(44)41-24-6-8-30(27(17-24)33(36,37)38)45-14-13-43-11-9-42(2)10-12-43/h3-4,6,8,15-19H,9-14H2,1-2H3,(H2,39,40)(H,41,44)
InChIKeyFNOUBNXWQKGAFJ-UHFFFAOYSA-N
MW656.54 g/mol
LogP6.73
Rot. Bonds6

About 3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 138724570) has the molecular formula C33H30Cl2F3N5O2 and a molecular weight of 656.54 g/mol. Its IUPAC name is 3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID138724570
Molecular FormulaC33H30Cl2F3N5O2
Molecular Weight656.54 g/mol
Exact Mass655.17
IUPAC Name3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OCCN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2cc(Cl)c(Cl)cc12
InChIInChI=1S/C33H30Cl2F3N5O2/c1-20-3-4-22(15-21(20)5-7-25-26-18-29(35)28(34)16-23(26)19-40-31(25)39)32(44)41-24-6-8-30(27(17-24)33(36,37)38)45-14-13-43-11-9-42(2)10-12-43/h3-4,6,8,15-19H,9-14H2,1-2H3,(H2,39,40)(H,41,44)
InChIKeyFNOUBNXWQKGAFJ-UHFFFAOYSA-N
XLogP6.73
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.54
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide (CID 138724570) is 3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(OCCN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2cc(Cl)c(Cl)cc12.
What is the InChIKey of 3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FNOUBNXWQKGAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2F3N5O2/c1-20-3-4-22(15-21(20)5-7-25-26-18-29(35)28(34)16-23(26)19-40-31(25)39)32(44)41-24-6-8-30(27(17-24)33(36,37)38)45-14-13-43-11-9-42(2)10-12-43/h3-4,6,8,15-19H,9-14H2,1-2H3,(H2,39,40)(H,41,44).
What are the key properties of 3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 656.54 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 138724570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).