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

C20H16F6N6OS — CID 130297589

IUPAC2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C20H16F6N6OS/c1-4-34-12-7-10(32-6-5-13(29-32)19(21,22)23)9-27-15(12)17-28-11-8-14(20(24,25)26)30(2)18(33)16(11)31(17)3/h5-9H,4H2,1-3H3
InChIKeyQPPRNJBVJQTPTR-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.67
Rot. Bonds4

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

2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 130297589) has the molecular formula C20H16F6N6OS and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID130297589
Molecular FormulaC20H16F6N6OS
Molecular Weight502.44 g/mol
Exact Mass502.10
IUPAC Name2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C20H16F6N6OS/c1-4-34-12-7-10(32-6-5-13(29-32)19(21,22)23)9-27-15(12)17-28-11-8-14(20(24,25)26)30(2)18(33)16(11)31(17)3/h5-9H,4H2,1-3H3
InChIKeyQPPRNJBVJQTPTR-UHFFFAOYSA-N
XLogP4.67
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 130297589) is 2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCSc1cc(-n2ccc(C(F)(F)F)n2)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C.
What is the InChIKey of 2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is QPPRNJBVJQTPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N6OS/c1-4-34-12-7-10(32-6-5-13(29-32)19(21,22)23)9-27-15(12)17-28-11-8-14(20(24,25)26)30(2)18(33)16(11)31(17)3/h5-9H,4H2,1-3H3.
What are the key properties of 2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 502.44 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 130297589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).