3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine

C26H20F3N3O3S — CID 139886708

IUPAC3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine
SMILESCc1ccc(C)n1S(=O)(=O)c1ccc(-c2c(-c3ccc(OC(F)(F)F)cc3)nn3ccccc23)cc1
InChIInChI=1S/C26H20F3N3O3S/c1-17-6-7-18(2)32(17)36(33,34)22-14-10-19(11-15-22)24-23-5-3-4-16-31(23)30-25(24)20-8-12-21(13-9-20)35-26(27,28)29/h3-16H,1-2H3
InChIKeyHMRMHMINRAOHJO-UHFFFAOYSA-N
MW511.53 g/mol
LogP6.22
Rot. Bonds5

About 3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine

3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine (PubChem CID 139886708) has the molecular formula C26H20F3N3O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine.

Molecular Properties

Compound Name3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine
PubChem CID139886708
Molecular FormulaC26H20F3N3O3S
Molecular Weight511.53 g/mol
Exact Mass511.12
IUPAC Name3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine
SMILESCc1ccc(C)n1S(=O)(=O)c1ccc(-c2c(-c3ccc(OC(F)(F)F)cc3)nn3ccccc23)cc1
InChIInChI=1S/C26H20F3N3O3S/c1-17-6-7-18(2)32(17)36(33,34)22-14-10-19(11-15-22)24-23-5-3-4-16-31(23)30-25(24)20-8-12-21(13-9-20)35-26(27,28)29/h3-16H,1-2H3
InChIKeyHMRMHMINRAOHJO-UHFFFAOYSA-N
XLogP6.22
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine?
The IUPAC name of 3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine (CID 139886708) is 3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine.
What is the SMILES notation for 3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine?
The canonical SMILES for 3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine is Cc1ccc(C)n1S(=O)(=O)c1ccc(-c2c(-c3ccc(OC(F)(F)F)cc3)nn3ccccc23)cc1.
What is the InChIKey of 3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine?
The InChIKey is HMRMHMINRAOHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3S/c1-17-6-7-18(2)32(17)36(33,34)22-14-10-19(11-15-22)24-23-5-3-4-16-31(23)30-25(24)20-8-12-21(13-9-20)35-26(27,28)29/h3-16H,1-2H3.
What are the key properties of 3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine?
3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine has a molecular weight of 511.53 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylpyrrol-1-yl)sulfonylphenyl]-2-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyridine is sourced from PubChem (CID 139886708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).