3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine

C40H22F12N8O2S — CID 21076974

IUPAC3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine
SMILESCc1nc(S(=O)(=O)c2ncc(-c3c(-c4ccc(C(F)(F)F)cc4)nn4cc(C(F)(F)F)ccc34)c(C)n2)ncc1-c1c(-c2ccc(C(F)(F)F)cc2)nn2cc(C(F)(F)F)ccc12
InChIInChI=1S/C40H22F12N8O2S/c1-19-27(31-29-13-11-25(39(47,48)49)17-59(29)57-33(31)21-3-7-23(8-4-21)37(41,42)43)15-53-35(55-19)63(61,62)36-54-16-28(20(2)56-36)32-30-14-12-26(40(50,51)52)18-60(30)58-34(32)22-5-9-24(10-6-22)38(44,45)46/h3-18H,1-2H3
InChIKeyQQSHZYHSWDFXPH-UHFFFAOYSA-N
MW906.71 g/mol
LogP10.75
Rot. Bonds6

About 3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine

3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine (PubChem CID 21076974) has the molecular formula C40H22F12N8O2S and a molecular weight of 906.71 g/mol. Its IUPAC name is 3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine.

Molecular Properties

Compound Name3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine
PubChem CID21076974
Molecular FormulaC40H22F12N8O2S
Molecular Weight906.71 g/mol
Exact Mass906.14
IUPAC Name3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine
SMILESCc1nc(S(=O)(=O)c2ncc(-c3c(-c4ccc(C(F)(F)F)cc4)nn4cc(C(F)(F)F)ccc34)c(C)n2)ncc1-c1c(-c2ccc(C(F)(F)F)cc2)nn2cc(C(F)(F)F)ccc12
InChIInChI=1S/C40H22F12N8O2S/c1-19-27(31-29-13-11-25(39(47,48)49)17-59(29)57-33(31)21-3-7-23(8-4-21)37(41,42)43)15-53-35(55-19)63(61,62)36-54-16-28(20(2)56-36)32-30-14-12-26(40(50,51)52)18-60(30)58-34(32)22-5-9-24(10-6-22)38(44,45)46/h3-18H,1-2H3
InChIKeyQQSHZYHSWDFXPH-UHFFFAOYSA-N
XLogP10.75
TPSA120.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.71
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine?
The IUPAC name of 3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine (CID 21076974) is 3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine.
What is the SMILES notation for 3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine?
The canonical SMILES for 3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine is Cc1nc(S(=O)(=O)c2ncc(-c3c(-c4ccc(C(F)(F)F)cc4)nn4cc(C(F)(F)F)ccc34)c(C)n2)ncc1-c1c(-c2ccc(C(F)(F)F)cc2)nn2cc(C(F)(F)F)ccc12.
What is the InChIKey of 3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine?
The InChIKey is QQSHZYHSWDFXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22F12N8O2S/c1-19-27(31-29-13-11-25(39(47,48)49)17-59(29)57-33(31)21-3-7-23(8-4-21)37(41,42)43)15-53-35(55-19)63(61,62)36-54-16-28(20(2)56-36)32-30-14-12-26(40(50,51)52)18-60(30)58-34(32)22-5-9-24(10-6-22)38(44,45)46/h3-18H,1-2H3.
What are the key properties of 3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine?
3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine has a molecular weight of 906.71 g/mol, XLogP of 10.75, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine is sourced from PubChem (CID 21076974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).