3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

C27H18F3N5O2 — CID 46880016

IUPAC3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)c1
InChIInChI=1S/C27H18F3N5O2/c28-27(29,30)20-8-2-7-19(13-20)26(37)34-21-9-3-5-17(14-21)23-10-11-32-25-22(15-33-35(23)25)16-4-1-6-18(12-16)24(31)36/h1-15H,(H2,31,36)(H,34,37)
InChIKeyCSYGIPIOQSVIRG-UHFFFAOYSA-N
MW501.47 g/mol
LogP5.43
Rot. Bonds5

About 3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide (PubChem CID 46880016) has the molecular formula C27H18F3N5O2 and a molecular weight of 501.47 g/mol. Its IUPAC name is 3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
PubChem CID46880016
Molecular FormulaC27H18F3N5O2
Molecular Weight501.47 g/mol
Exact Mass501.14
IUPAC Name3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)c1
InChIInChI=1S/C27H18F3N5O2/c28-27(29,30)20-8-2-7-19(13-20)26(37)34-21-9-3-5-17(14-21)23-10-11-32-25-22(15-33-35(23)25)16-4-1-6-18(12-16)24(31)36/h1-15H,(H2,31,36)(H,34,37)
InChIKeyCSYGIPIOQSVIRG-UHFFFAOYSA-N
XLogP5.43
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The IUPAC name of 3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide (CID 46880016) is 3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide.
What is the SMILES notation for 3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The canonical SMILES for 3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide is NC(=O)c1cccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)c1.
What is the InChIKey of 3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The InChIKey is CSYGIPIOQSVIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N5O2/c28-27(29,30)20-8-2-7-19(13-20)26(37)34-21-9-3-5-17(14-21)23-10-11-32-25-22(15-33-35(23)25)16-4-1-6-18(12-16)24(31)36/h1-15H,(H2,31,36)(H,34,37).
What are the key properties of 3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide has a molecular weight of 501.47 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 46880016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).