5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H23F6N5O5S — CID 87769448

IUPAC5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCOc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(S(=O)(=O)N5CCOCC5)c4)c3n2)ccc1C(F)(F)F
InChIInChI=1S/C27H23F6N5O5S/c1-2-43-22-12-16(6-7-20(22)26(28,29)30)21-14-23(27(31,32)33)38-24(36-21)19(15-34-38)25(39)35-17-4-3-5-18(13-17)44(40,41)37-8-10-42-11-9-37/h3-7,12-15H,2,8-11H2,1H3,(H,35,39)
InChIKeyIGIIRRHUNHQTLX-UHFFFAOYSA-N
MW643.57 g/mol
LogP5.11
Rot. Bonds7

About 5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 87769448) has the molecular formula C27H23F6N5O5S and a molecular weight of 643.57 g/mol. Its IUPAC name is 5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID87769448
Molecular FormulaC27H23F6N5O5S
Molecular Weight643.57 g/mol
Exact Mass643.13
IUPAC Name5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCOc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(S(=O)(=O)N5CCOCC5)c4)c3n2)ccc1C(F)(F)F
InChIInChI=1S/C27H23F6N5O5S/c1-2-43-22-12-16(6-7-20(22)26(28,29)30)21-14-23(27(31,32)33)38-24(36-21)19(15-34-38)25(39)35-17-4-3-5-18(13-17)44(40,41)37-8-10-42-11-9-37/h3-7,12-15H,2,8-11H2,1H3,(H,35,39)
InChIKeyIGIIRRHUNHQTLX-UHFFFAOYSA-N
XLogP5.11
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 87769448) is 5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCOc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(S(=O)(=O)N5CCOCC5)c4)c3n2)ccc1C(F)(F)F.
What is the InChIKey of 5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IGIIRRHUNHQTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N5O5S/c1-2-43-22-12-16(6-7-20(22)26(28,29)30)21-14-23(27(31,32)33)38-24(36-21)19(15-34-38)25(39)35-17-4-3-5-18(13-17)44(40,41)37-8-10-42-11-9-37/h3-7,12-15H,2,8-11H2,1H3,(H,35,39).
What are the key properties of 5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 643.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 87769448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).