ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate

C28H20F3N5O3 — CID 46883540

IUPACethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cc3nccc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)n3n2)ccn1
InChIInChI=1S/C28H20F3N5O3/c1-2-39-27(38)23-15-17(9-11-32-23)22-16-25-33-12-10-24(36(25)35-22)18-5-4-8-21(14-18)34-26(37)19-6-3-7-20(13-19)28(29,30)31/h3-16H,2H2,1H3,(H,34,37)
InChIKeyTZGGJHBXDNHKAO-UHFFFAOYSA-N
MW531.49 g/mol
LogP5.91
Rot. Bonds6

About ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate

ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate (PubChem CID 46883540) has the molecular formula C28H20F3N5O3 and a molecular weight of 531.49 g/mol. Its IUPAC name is ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate
PubChem CID46883540
Molecular FormulaC28H20F3N5O3
Molecular Weight531.49 g/mol
Exact Mass531.15
IUPAC Nameethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cc3nccc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)n3n2)ccn1
InChIInChI=1S/C28H20F3N5O3/c1-2-39-27(38)23-15-17(9-11-32-23)22-16-25-33-12-10-24(36(25)35-22)18-5-4-8-21(14-18)34-26(37)19-6-3-7-20(13-19)28(29,30)31/h3-16H,2H2,1H3,(H,34,37)
InChIKeyTZGGJHBXDNHKAO-UHFFFAOYSA-N
XLogP5.91
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate (CID 46883540) is ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate is CCOC(=O)c1cc(-c2cc3nccc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)n3n2)ccn1.
What is the InChIKey of ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate?
The InChIKey is TZGGJHBXDNHKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O3/c1-2-39-27(38)23-15-17(9-11-32-23)22-16-25-33-12-10-24(36(25)35-22)18-5-4-8-21(14-18)34-26(37)19-6-3-7-20(13-19)28(29,30)31/h3-16H,2H2,1H3,(H,34,37).
What are the key properties of ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate?
ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate has a molecular weight of 531.49 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 46883540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).