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

C29H26F3N5O — CID 71625407

IUPAC4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C29H26F3N5O/c1-20-5-7-24(15-23(20)8-6-21-17-33-27-9-10-34-37(27)19-21)28(38)35-26-14-22(13-25(16-26)29(30,31)32)18-36-11-3-2-4-12-36/h5,7,9-10,13-17,19H,2-4,11-12,18H2,1H3,(H,35,38)
InChIKeyFXUBVXGXYWZNJY-UHFFFAOYSA-N
MW517.56 g/mol
LogP5.69
Rot. Bonds4

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

4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (PubChem CID 71625407) has the molecular formula C29H26F3N5O and a molecular weight of 517.56 g/mol. Its IUPAC name is 4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
PubChem CID71625407
Molecular FormulaC29H26F3N5O
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Name4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C29H26F3N5O/c1-20-5-7-24(15-23(20)8-6-21-17-33-27-9-10-34-37(27)19-21)28(38)35-26-14-22(13-25(16-26)29(30,31)32)18-36-11-3-2-4-12-36/h5,7,9-10,13-17,19H,2-4,11-12,18H2,1H3,(H,35,38)
InChIKeyFXUBVXGXYWZNJY-UHFFFAOYSA-N
XLogP5.69
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 55.69
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-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The IUPAC name of 4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (CID 71625407) is 4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.
What is the SMILES notation for 4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The canonical SMILES for 4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1.
What is the InChIKey of 4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The InChIKey is FXUBVXGXYWZNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O/c1-20-5-7-24(15-23(20)8-6-21-17-33-27-9-10-34-37(27)19-21)28(38)35-26-14-22(13-25(16-26)29(30,31)32)18-36-11-3-2-4-12-36/h5,7,9-10,13-17,19H,2-4,11-12,18H2,1H3,(H,35,38).
What are the key properties of 4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide has a molecular weight of 517.56 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is sourced from PubChem (CID 71625407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).