2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C22H15Cl2F3N6S — CID 155738763

IUPAC2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCSc1nn2c(-c3ccc(Cl)cc3Cl)ccnc2c1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C22H15Cl2F3N6S/c1-3-34-21-18(20-30-14-9-17(22(25,26)27)29-10-16(14)32(20)2)19-28-7-6-15(33(19)31-21)12-5-4-11(23)8-13(12)24/h4-10H,3H2,1-2H3
InChIKeyYEWHQOZAFMJUER-UHFFFAOYSA-N
MW523.37 g/mol
LogP6.78
Rot. Bonds4

About 2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 155738763) has the molecular formula C22H15Cl2F3N6S and a molecular weight of 523.37 g/mol. Its IUPAC name is 2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID155738763
Molecular FormulaC22H15Cl2F3N6S
Molecular Weight523.37 g/mol
Exact Mass522.04
IUPAC Name2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCSc1nn2c(-c3ccc(Cl)cc3Cl)ccnc2c1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C22H15Cl2F3N6S/c1-3-34-21-18(20-30-14-9-17(22(25,26)27)29-10-16(14)32(20)2)19-28-7-6-15(33(19)31-21)12-5-4-11(23)8-13(12)24/h4-10H,3H2,1-2H3
InChIKeyYEWHQOZAFMJUER-UHFFFAOYSA-N
XLogP6.78
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.37
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 155738763) is 2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCSc1nn2c(-c3ccc(Cl)cc3Cl)ccnc2c1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is YEWHQOZAFMJUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N6S/c1-3-34-21-18(20-30-14-9-17(22(25,26)27)29-10-16(14)32(20)2)19-28-7-6-15(33(19)31-21)12-5-4-11(23)8-13(12)24/h4-10H,3H2,1-2H3.
What are the key properties of 2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 523.37 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 155738763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).