(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone

C20H16F3N5O4S — CID 122454087

IUPAC(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone
SMILESCCS(=O)(=O)c1cc(-c2ncccn2)cnc1C(=O)N1CCc2c1cc(C(F)(F)F)c[n+]2[O-]
InChIInChI=1S/C20H16F3N5O4S/c1-2-33(31,32)16-8-12(18-24-5-3-6-25-18)10-26-17(16)19(29)27-7-4-14-15(27)9-13(11-28(14)30)20(21,22)23/h3,5-6,8-11H,2,4,7H2,1H3
InChIKeyIHVXKMSOXFJVIX-UHFFFAOYSA-N
MW479.44 g/mol
LogP2.19
Rot. Bonds4

About (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone

(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone (PubChem CID 122454087) has the molecular formula C20H16F3N5O4S and a molecular weight of 479.44 g/mol. Its IUPAC name is (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone
PubChem CID122454087
Molecular FormulaC20H16F3N5O4S
Molecular Weight479.44 g/mol
Exact Mass479.09
IUPAC Name(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone
SMILESCCS(=O)(=O)c1cc(-c2ncccn2)cnc1C(=O)N1CCc2c1cc(C(F)(F)F)c[n+]2[O-]
InChIInChI=1S/C20H16F3N5O4S/c1-2-33(31,32)16-8-12(18-24-5-3-6-25-18)10-26-17(16)19(29)27-7-4-14-15(27)9-13(11-28(14)30)20(21,22)23/h3,5-6,8-11H,2,4,7H2,1H3
InChIKeyIHVXKMSOXFJVIX-UHFFFAOYSA-N
XLogP2.19
TPSA120.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone?
The IUPAC name of (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone (CID 122454087) is (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone?
The canonical SMILES for (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone is CCS(=O)(=O)c1cc(-c2ncccn2)cnc1C(=O)N1CCc2c1cc(C(F)(F)F)c[n+]2[O-].
What is the InChIKey of (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone?
The InChIKey is IHVXKMSOXFJVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O4S/c1-2-33(31,32)16-8-12(18-24-5-3-6-25-18)10-26-17(16)19(29)27-7-4-14-15(27)9-13(11-28(14)30)20(21,22)23/h3,5-6,8-11H,2,4,7H2,1H3.
What are the key properties of (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone?
(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone has a molecular weight of 479.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[4-oxido-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl]methanone is sourced from PubChem (CID 122454087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).