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

C28H24F3N5O — CID 71625408

IUPAC4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C28H24F3N5O/c1-19-4-6-23(14-22(19)7-5-20-16-32-26-8-9-33-36(26)18-20)27(37)34-25-13-21(17-35-10-2-3-11-35)12-24(15-25)28(29,30)31/h4,6,8-9,12-16,18H,2-3,10-11,17H2,1H3,(H,34,37)
InChIKeyUHWZHRQDJOKBQY-UHFFFAOYSA-N
MW503.53 g/mol
LogP5.30
Rot. Bonds4

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

4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 71625408) has the molecular formula C28H24F3N5O and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID71625408
Molecular FormulaC28H24F3N5O
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC Name4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C28H24F3N5O/c1-19-4-6-23(14-22(19)7-5-20-16-32-26-8-9-33-36(26)18-20)27(37)34-25-13-21(17-35-10-2-3-11-35)12-24(15-25)28(29,30)31/h4,6,8-9,12-16,18H,2-3,10-11,17H2,1H3,(H,34,37)
InChIKeyUHWZHRQDJOKBQY-UHFFFAOYSA-N
XLogP5.30
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 71625408) is 4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1.
What is the InChIKey of 4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UHWZHRQDJOKBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O/c1-19-4-6-23(14-22(19)7-5-20-16-32-26-8-9-33-36(26)18-20)27(37)34-25-13-21(17-35-10-2-3-11-35)12-24(15-25)28(29,30)31/h4,6,8-9,12-16,18H,2-3,10-11,17H2,1H3,(H,34,37).
What are the key properties of 4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 503.53 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71625408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).