2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine

C23H16F6N6O3S — CID 155738742

IUPAC2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1nn2ccc(-c3ccc(OC(F)(F)F)cc3)nc2c1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C23H16F6N6O3S/c1-3-39(36,37)21-18(19-32-15-10-17(22(24,25)26)30-11-16(15)34(19)2)20-31-14(8-9-35(20)33-21)12-4-6-13(7-5-12)38-23(27,28)29/h4-11H,3H2,1-2H3
InChIKeyXSWANOFJOISGJG-UHFFFAOYSA-N
MW570.48 g/mol
LogP5.06
Rot. Bonds5

About 2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine

2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 155738742) has the molecular formula C23H16F6N6O3S and a molecular weight of 570.48 g/mol. Its IUPAC name is 2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID155738742
Molecular FormulaC23H16F6N6O3S
Molecular Weight570.48 g/mol
Exact Mass570.09
IUPAC Name2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1nn2ccc(-c3ccc(OC(F)(F)F)cc3)nc2c1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C23H16F6N6O3S/c1-3-39(36,37)21-18(19-32-15-10-17(22(24,25)26)30-11-16(15)34(19)2)20-31-14(8-9-35(20)33-21)12-4-6-13(7-5-12)38-23(27,28)29/h4-11H,3H2,1-2H3
InChIKeyXSWANOFJOISGJG-UHFFFAOYSA-N
XLogP5.06
TPSA104.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine (CID 155738742) is 2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine is CCS(=O)(=O)c1nn2ccc(-c3ccc(OC(F)(F)F)cc3)nc2c1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is XSWANOFJOISGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N6O3S/c1-3-39(36,37)21-18(19-32-15-10-17(22(24,25)26)30-11-16(15)34(19)2)20-31-14(8-9-35(20)33-21)12-4-6-13(7-5-12)38-23(27,28)29/h4-11H,3H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine?
2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 570.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 155738742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).