1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H17F3N6O — CID 46883714

IUPAC1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H17F3N6O/c26-25(27,28)18-4-2-6-20(14-18)32-24(35)31-19-5-1-3-17(13-19)22-9-12-30-23-15-21(33-34(22)23)16-7-10-29-11-8-16/h1-15H,(H2,31,32,35)
InChIKeyMJVDIICPSKNKLF-UHFFFAOYSA-N
MW474.45 g/mol
LogP6.12
Rot. Bonds4

About 1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 46883714) has the molecular formula C25H17F3N6O and a molecular weight of 474.45 g/mol. Its IUPAC name is 1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID46883714
Molecular FormulaC25H17F3N6O
Molecular Weight474.45 g/mol
Exact Mass474.14
IUPAC Name1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H17F3N6O/c26-25(27,28)18-4-2-6-20(14-18)32-24(35)31-19-5-1-3-17(13-19)22-9-12-30-23-15-21(33-34(22)23)16-7-10-29-11-8-16/h1-15H,(H2,31,32,35)
InChIKeyMJVDIICPSKNKLF-UHFFFAOYSA-N
XLogP6.12
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 46883714) is 1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MJVDIICPSKNKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O/c26-25(27,28)18-4-2-6-20(14-18)32-24(35)31-19-5-1-3-17(13-19)22-9-12-30-23-15-21(33-34(22)23)16-7-10-29-11-8-16/h1-15H,(H2,31,32,35).
What are the key properties of 1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 474.45 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46883714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).