4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide

C34H33F3N6O — CID 155510467

IUPAC4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide
SMILESCCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3ccnn3c2)c1
InChIInChI=1S/C34H33F3N6O/c1-3-24-7-8-27(18-31(24)26-6-4-5-25(17-26)28-20-38-32-9-10-39-43(32)22-28)33(44)40-30-16-23(15-29(19-30)34(35,36)37)21-42-13-11-41(2)12-14-42/h4-10,15-20,22H,3,11-14,21H2,1-2H3,(H,40,44)
InChIKeyWWIJZOWOWLGRSG-UHFFFAOYSA-N
MW598.67 g/mol
LogP6.64
Rot. Bonds7

About 4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide

4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide (PubChem CID 155510467) has the molecular formula C34H33F3N6O and a molecular weight of 598.67 g/mol. Its IUPAC name is 4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide.

Molecular Properties

Compound Name4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide
PubChem CID155510467
Molecular FormulaC34H33F3N6O
Molecular Weight598.67 g/mol
Exact Mass598.27
IUPAC Name4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide
SMILESCCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3ccnn3c2)c1
InChIInChI=1S/C34H33F3N6O/c1-3-24-7-8-27(18-31(24)26-6-4-5-25(17-26)28-20-38-32-9-10-39-43(32)22-28)33(44)40-30-16-23(15-29(19-30)34(35,36)37)21-42-13-11-41(2)12-14-42/h4-10,15-20,22H,3,11-14,21H2,1-2H3,(H,40,44)
InChIKeyWWIJZOWOWLGRSG-UHFFFAOYSA-N
XLogP6.64
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide?
The IUPAC name of 4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide (CID 155510467) is 4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide.
What is the SMILES notation for 4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide?
The canonical SMILES for 4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide is CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3ccnn3c2)c1.
What is the InChIKey of 4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide?
The InChIKey is WWIJZOWOWLGRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O/c1-3-24-7-8-27(18-31(24)26-6-4-5-25(17-26)28-20-38-32-9-10-39-43(32)22-28)33(44)40-30-16-23(15-29(19-30)34(35,36)37)21-42-13-11-41(2)12-14-42/h4-10,15-20,22H,3,11-14,21H2,1-2H3,(H,40,44).
What are the key properties of 4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide?
4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide has a molecular weight of 598.67 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide is sourced from PubChem (CID 155510467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).