3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

C29H27F3N6O2 — CID 155512867

IUPAC3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H27F3N6O2/c1-36-10-12-37(13-11-36)19-20-14-22(29(30,31)32)16-23(15-20)35-28(39)25-5-3-4-21(27(25)40-2)6-7-24-17-34-26-18-33-8-9-38(24)26/h3-5,8-9,14-18H,10-13,19H2,1-2H3,(H,35,39)
InChIKeyVOFXEDHWXBZACG-UHFFFAOYSA-N
MW548.57 g/mol
LogP4.16
Rot. Bonds5

About 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 155512867) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID155512867
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H27F3N6O2/c1-36-10-12-37(13-11-36)19-20-14-22(29(30,31)32)16-23(15-20)35-28(39)25-5-3-4-21(27(25)40-2)6-7-24-17-34-26-18-33-8-9-38(24)26/h3-5,8-9,14-18H,10-13,19H2,1-2H3,(H,35,39)
InChIKeyVOFXEDHWXBZACG-UHFFFAOYSA-N
XLogP4.16
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 155512867) is 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is COc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VOFXEDHWXBZACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-36-10-12-37(13-11-36)19-20-14-22(29(30,31)32)16-23(15-20)35-28(39)25-5-3-4-21(27(25)40-2)6-7-24-17-34-26-18-33-8-9-38(24)26/h3-5,8-9,14-18H,10-13,19H2,1-2H3,(H,35,39).
What are the key properties of 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 548.57 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155512867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).