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

C27H24F5N5O5S — CID 69292791

IUPAC7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCOc1cc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccc(S(=O)(=O)N5CCOCC5)c4)c3n2)ccc1C(F)(F)F
InChIInChI=1S/C27H24F5N5O5S/c1-2-42-23-12-16(6-7-20(23)27(30,31)32)21-14-22(24(28)29)37-25(35-21)19(15-33-37)26(38)34-17-4-3-5-18(13-17)43(39,40)36-8-10-41-11-9-36/h3-7,12-15,24H,2,8-11H2,1H3,(H,34,38)
InChIKeyOYKASHAFIFCWMY-UHFFFAOYSA-N
MW625.58 g/mol
LogP5.02
Rot. Bonds8

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

7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 69292791) has the molecular formula C27H24F5N5O5S and a molecular weight of 625.58 g/mol. Its IUPAC name is 7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID69292791
Molecular FormulaC27H24F5N5O5S
Molecular Weight625.58 g/mol
Exact Mass625.14
IUPAC Name7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCOc1cc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccc(S(=O)(=O)N5CCOCC5)c4)c3n2)ccc1C(F)(F)F
InChIInChI=1S/C27H24F5N5O5S/c1-2-42-23-12-16(6-7-20(23)27(30,31)32)21-14-22(24(28)29)37-25(35-21)19(15-33-37)26(38)34-17-4-3-5-18(13-17)43(39,40)36-8-10-41-11-9-36/h3-7,12-15,24H,2,8-11H2,1H3,(H,34,38)
InChIKeyOYKASHAFIFCWMY-UHFFFAOYSA-N
XLogP5.02
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 69292791) is 7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCOc1cc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccc(S(=O)(=O)N5CCOCC5)c4)c3n2)ccc1C(F)(F)F.
What is the InChIKey of 7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OYKASHAFIFCWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N5O5S/c1-2-42-23-12-16(6-7-20(23)27(30,31)32)21-14-22(24(28)29)37-25(35-21)19(15-33-37)26(38)34-17-4-3-5-18(13-17)43(39,40)36-8-10-41-11-9-36/h3-7,12-15,24H,2,8-11H2,1H3,(H,34,38).
What are the key properties of 7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 625.58 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 69292791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).