4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

C28H24F3N5O2 — CID 71625406

IUPAC4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C28H24F3N5O2/c1-19-2-4-23(14-22(19)5-3-20-16-32-26-6-7-33-36(26)18-20)27(37)34-25-13-21(12-24(15-25)28(29,30)31)17-35-8-10-38-11-9-35/h2,4,6-7,12-16,18H,8-11,17H2,1H3,(H,34,37)
InChIKeyFKYSRBZUEXVNJW-UHFFFAOYSA-N
MW519.53 g/mol
LogP4.54
Rot. Bonds4

About 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (PubChem CID 71625406) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
PubChem CID71625406
Molecular FormulaC28H24F3N5O2
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C28H24F3N5O2/c1-19-2-4-23(14-22(19)5-3-20-16-32-26-6-7-33-36(26)18-20)27(37)34-25-13-21(12-24(15-25)28(29,30)31)17-35-8-10-38-11-9-35/h2,4,6-7,12-16,18H,8-11,17H2,1H3,(H,34,37)
InChIKeyFKYSRBZUEXVNJW-UHFFFAOYSA-N
XLogP4.54
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
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 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The IUPAC name of 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (CID 71625406) is 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.
What is the SMILES notation for 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The canonical SMILES for 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1.
What is the InChIKey of 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The InChIKey is FKYSRBZUEXVNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c1-19-2-4-23(14-22(19)5-3-20-16-32-26-6-7-33-36(26)18-20)27(37)34-25-13-21(12-24(15-25)28(29,30)31)17-35-8-10-38-11-9-35/h2,4,6-7,12-16,18H,8-11,17H2,1H3,(H,34,37).
What are the key properties of 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide has a molecular weight of 519.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is sourced from PubChem (CID 71625406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).