7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H23F2N5O4S — CID 995553

IUPAC7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)c3n2)cc1
InChIInChI=1S/C25H23F2N5O4S/c1-36-18-8-4-16(5-9-18)21-14-22(23(26)27)32-24(30-21)20(15-28-32)25(33)29-17-6-10-19(11-7-17)37(34,35)31-12-2-3-13-31/h4-11,14-15,23H,2-3,12-13H2,1H3,(H,29,33)
InChIKeyGEPRBOADUZWKMU-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.38
Rot. Bonds7

About 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 995553) has the molecular formula C25H23F2N5O4S and a molecular weight of 527.55 g/mol. Its IUPAC name is 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID995553
Molecular FormulaC25H23F2N5O4S
Molecular Weight527.55 g/mol
Exact Mass527.14
IUPAC Name7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)c3n2)cc1
InChIInChI=1S/C25H23F2N5O4S/c1-36-18-8-4-16(5-9-18)21-14-22(23(26)27)32-24(30-21)20(15-28-32)25(33)29-17-6-10-19(11-7-17)37(34,35)31-12-2-3-13-31/h4-11,14-15,23H,2-3,12-13H2,1H3,(H,29,33)
InChIKeyGEPRBOADUZWKMU-UHFFFAOYSA-N
XLogP4.38
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 995553) is 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)c3n2)cc1.
What is the InChIKey of 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GEPRBOADUZWKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O4S/c1-36-18-8-4-16(5-9-18)21-14-22(23(26)27)32-24(30-21)20(15-28-32)25(33)29-17-6-10-19(11-7-17)37(34,35)31-12-2-3-13-31/h4-11,14-15,23H,2-3,12-13H2,1H3,(H,29,33).
What are the key properties of 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 995553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).