[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C21H23F3N6O3S — CID 90338212

IUPAC[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)c1cc(C(=O)N2CCN(C)CC2)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C21H23F3N6O3S/c1-4-34(32,33)16-9-13(20(31)30-7-5-28(2)6-8-30)11-25-17(16)19-27-15-10-14(21(22,23)24)12-26-18(15)29(19)3/h9-12H,4-8H2,1-3H3
InChIKeyJHXBJQSUYVAHIS-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.23
Rot. Bonds4

About [5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 90338212) has the molecular formula C21H23F3N6O3S and a molecular weight of 496.52 g/mol. Its IUPAC name is [5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID90338212
Molecular FormulaC21H23F3N6O3S
Molecular Weight496.52 g/mol
Exact Mass496.15
IUPAC Name[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)c1cc(C(=O)N2CCN(C)CC2)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C21H23F3N6O3S/c1-4-34(32,33)16-9-13(20(31)30-7-5-28(2)6-8-30)11-25-17(16)19-27-15-10-14(21(22,23)24)12-26-18(15)29(19)3/h9-12H,4-8H2,1-3H3
InChIKeyJHXBJQSUYVAHIS-UHFFFAOYSA-N
XLogP2.23
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-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 [5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 90338212) is [5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CCS(=O)(=O)c1cc(C(=O)N2CCN(C)CC2)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of [5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JHXBJQSUYVAHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3S/c1-4-34(32,33)16-9-13(20(31)30-7-5-28(2)6-8-30)11-25-17(16)19-27-15-10-14(21(22,23)24)12-26-18(15)29(19)3/h9-12H,4-8H2,1-3H3.
What are the key properties of [5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 496.52 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 90338212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).