3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine

C20H13ClF4N4O2S — CID 137449007

IUPAC3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine
SMILESCCS(=O)(=O)c1ccc(-c2cccc(F)c2)nc1-n1nc2cc(C(F)(F)F)ncc2c1Cl
InChIInChI=1S/C20H13ClF4N4O2S/c1-2-32(30,31)16-7-6-14(11-4-3-5-12(22)8-11)27-19(16)29-18(21)13-10-26-17(20(23,24)25)9-15(13)28-29/h3-10H,2H2,1H3
InChIKeyQOTLEHVSXZBOHC-UHFFFAOYSA-N
MW484.86 g/mol
LogP5.09
Rot. Bonds4

About 3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine

3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine (PubChem CID 137449007) has the molecular formula C20H13ClF4N4O2S and a molecular weight of 484.86 g/mol. Its IUPAC name is 3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine
PubChem CID137449007
Molecular FormulaC20H13ClF4N4O2S
Molecular Weight484.86 g/mol
Exact Mass484.04
IUPAC Name3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine
SMILESCCS(=O)(=O)c1ccc(-c2cccc(F)c2)nc1-n1nc2cc(C(F)(F)F)ncc2c1Cl
InChIInChI=1S/C20H13ClF4N4O2S/c1-2-32(30,31)16-7-6-14(11-4-3-5-12(22)8-11)27-19(16)29-18(21)13-10-26-17(20(23,24)25)9-15(13)28-29/h3-10H,2H2,1H3
InChIKeyQOTLEHVSXZBOHC-UHFFFAOYSA-N
XLogP5.09
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.86
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine?
The IUPAC name of 3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine (CID 137449007) is 3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine is CCS(=O)(=O)c1ccc(-c2cccc(F)c2)nc1-n1nc2cc(C(F)(F)F)ncc2c1Cl.
What is the InChIKey of 3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine?
The InChIKey is QOTLEHVSXZBOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N4O2S/c1-2-32(30,31)16-7-6-14(11-4-3-5-12(22)8-11)27-19(16)29-18(21)13-10-26-17(20(23,24)25)9-15(13)28-29/h3-10H,2H2,1H3.
What are the key properties of 3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine?
3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine has a molecular weight of 484.86 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-ethylsulfonyl-6-(3-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 137449007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).