5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

C22H18F6N6O2S — CID 121245097

IUPAC5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1nc2cc(C(F)(F)F)c(C3CC3)nc2n1C
InChIInChI=1S/C22H18F6N6O2S/c1-3-37(35,36)15-8-12(34-7-6-16(32-34)22(26,27)28)10-29-18(15)20-30-14-9-13(21(23,24)25)17(11-4-5-11)31-19(14)33(20)2/h6-11H,3-5H2,1-2H3
InChIKeyPTWLFQXBTOGQOW-UHFFFAOYSA-N
MW544.48 g/mol
LogP4.92
Rot. Bonds5

About 5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 121245097) has the molecular formula C22H18F6N6O2S and a molecular weight of 544.48 g/mol. Its IUPAC name is 5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID121245097
Molecular FormulaC22H18F6N6O2S
Molecular Weight544.48 g/mol
Exact Mass544.11
IUPAC Name5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1nc2cc(C(F)(F)F)c(C3CC3)nc2n1C
InChIInChI=1S/C22H18F6N6O2S/c1-3-37(35,36)15-8-12(34-7-6-16(32-34)22(26,27)28)10-29-18(15)20-30-14-9-13(21(23,24)25)17(11-4-5-11)31-19(14)33(20)2/h6-11H,3-5H2,1-2H3
InChIKeyPTWLFQXBTOGQOW-UHFFFAOYSA-N
XLogP4.92
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (CID 121245097) is 5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is CCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1nc2cc(C(F)(F)F)c(C3CC3)nc2n1C.
What is the InChIKey of 5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is PTWLFQXBTOGQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N6O2S/c1-3-37(35,36)15-8-12(34-7-6-16(32-34)22(26,27)28)10-29-18(15)20-30-14-9-13(21(23,24)25)17(11-4-5-11)31-19(14)33(20)2/h6-11H,3-5H2,1-2H3.
What are the key properties of 5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 544.48 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 121245097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).