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

C20H16F3N5O3S — CID 122454073

IUPAC(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone
SMILESCCS(=O)(=O)c1cc(-c2ncccn2)cnc1C(=O)N1CCc2ncc(C(F)(F)F)cc21
InChIInChI=1S/C20H16F3N5O3S/c1-2-32(30,31)16-8-12(18-24-5-3-6-25-18)10-27-17(16)19(29)28-7-4-14-15(28)9-13(11-26-14)20(21,22)23/h3,5-6,8-11H,2,4,7H2,1H3
InChIKeyJIOMZDPEUKRSOE-UHFFFAOYSA-N
MW463.44 g/mol
LogP2.95
Rot. Bonds4

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

(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone (PubChem CID 122454073) has the molecular formula C20H16F3N5O3S and a molecular weight of 463.44 g/mol. Its IUPAC name is (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone
PubChem CID122454073
Molecular FormulaC20H16F3N5O3S
Molecular Weight463.44 g/mol
Exact Mass463.09
IUPAC Name(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone
SMILESCCS(=O)(=O)c1cc(-c2ncccn2)cnc1C(=O)N1CCc2ncc(C(F)(F)F)cc21
InChIInChI=1S/C20H16F3N5O3S/c1-2-32(30,31)16-8-12(18-24-5-3-6-25-18)10-27-17(16)19(29)28-7-4-14-15(28)9-13(11-26-14)20(21,22)23/h3,5-6,8-11H,2,4,7H2,1H3
InChIKeyJIOMZDPEUKRSOE-UHFFFAOYSA-N
XLogP2.95
TPSA106.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone?
The IUPAC name of (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone (CID 122454073) is (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone.
What is the SMILES notation for (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone?
The canonical SMILES for (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone is CCS(=O)(=O)c1cc(-c2ncccn2)cnc1C(=O)N1CCc2ncc(C(F)(F)F)cc21.
What is the InChIKey of (3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone?
The InChIKey is JIOMZDPEUKRSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O3S/c1-2-32(30,31)16-8-12(18-24-5-3-6-25-18)10-27-17(16)19(29)28-7-4-14-15(28)9-13(11-26-14)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)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone?
(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone has a molecular weight of 463.44 g/mol, XLogP of 2.95, 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)-[6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]methanone is sourced from PubChem (CID 122454073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).