6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C23H14F3N5O — CID 146522865

IUPAC6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cnn2cccnc12
InChIInChI=1S/C23H14F3N5O/c1-14-6-8-19-20(18(14)9-7-15-13-28-31-11-3-10-27-22(15)31)32-30-21(19)29-17-5-2-4-16(12-17)23(24,25)26/h2-6,8,10-13H,1H3,(H,29,30)
InChIKeyKRMSFPYHRCNKAC-UHFFFAOYSA-N
MW433.39 g/mol
LogP5.34
Rot. Bonds2

About 6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146522865) has the molecular formula C23H14F3N5O and a molecular weight of 433.39 g/mol. Its IUPAC name is 6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
PubChem CID146522865
Molecular FormulaC23H14F3N5O
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cnn2cccnc12
InChIInChI=1S/C23H14F3N5O/c1-14-6-8-19-20(18(14)9-7-15-13-28-31-11-3-10-27-22(15)31)32-30-21(19)29-17-5-2-4-16(12-17)23(24,25)26/h2-6,8,10-13H,1H3,(H,29,30)
InChIKeyKRMSFPYHRCNKAC-UHFFFAOYSA-N
XLogP5.34
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 55.34
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 6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146522865) is 6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cnn2cccnc12.
What is the InChIKey of 6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is KRMSFPYHRCNKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O/c1-14-6-8-19-20(18(14)9-7-15-13-28-31-11-3-10-27-22(15)31)32-30-21(19)29-17-5-2-4-16(12-17)23(24,25)26/h2-6,8,10-13H,1H3,(H,29,30).
What are the key properties of 6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 433.39 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).