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

C22H18F6N6O3S — CID 129183429

IUPAC5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1nc2cc(C(F)(F)F)n(C3CC3)c(=O)c2n1C
InChIInChI=1S/C22H18F6N6O3S/c1-3-38(36,37)14-8-12(33-7-6-15(31-33)21(23,24)25)10-29-17(14)19-30-13-9-16(22(26,27)28)34(11-4-5-11)20(35)18(13)32(19)2/h6-11H,3-5H2,1-2H3
InChIKeySHFVZUUTZUMZAW-UHFFFAOYSA-N
MW560.48 g/mol
LogP4.15
Rot. Bonds5

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

5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 129183429) has the molecular formula C22H18F6N6O3S and a molecular weight of 560.48 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-c]pyridin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID129183429
Molecular FormulaC22H18F6N6O3S
Molecular Weight560.48 g/mol
Exact Mass560.11
IUPAC Name5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1nc2cc(C(F)(F)F)n(C3CC3)c(=O)c2n1C
InChIInChI=1S/C22H18F6N6O3S/c1-3-38(36,37)14-8-12(33-7-6-15(31-33)21(23,24)25)10-29-17(14)19-30-13-9-16(22(26,27)28)34(11-4-5-11)20(35)18(13)32(19)2/h6-11H,3-5H2,1-2H3
InChIKeySHFVZUUTZUMZAW-UHFFFAOYSA-N
XLogP4.15
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-c]pyridin-4-one?
The IUPAC name of 5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 129183429) is 5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
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-c]pyridin-4-one?
The canonical SMILES for 5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCS(=O)(=O)c1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1nc2cc(C(F)(F)F)n(C3CC3)c(=O)c2n1C.
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-c]pyridin-4-one?
The InChIKey is SHFVZUUTZUMZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N6O3S/c1-3-38(36,37)14-8-12(33-7-6-15(31-33)21(23,24)25)10-29-17(14)19-30-13-9-16(22(26,27)28)34(11-4-5-11)20(35)18(13)32(19)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-c]pyridin-4-one?
5-cyclopropyl-2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 560.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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-c]pyridin-4-one is sourced from PubChem (CID 129183429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).