2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

C25H22FN5O3S — CID 140627215

IUPAC2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCC3=Nc4ccccc4S(=O)(=O)N3CCF)cc2)n1
InChIInChI=1S/C25H22FN5O3S/c1-30-16-21(18-10-13-27-14-11-18)25(29-30)19-6-8-20(9-7-19)34-17-24-28-22-4-2-3-5-23(22)35(32,33)31(24)15-12-26/h2-11,13-14,16H,12,15,17H2,1H3
InChIKeyJZIAPKPULSLYCR-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.23
Rot. Bonds7

About 2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 140627215) has the molecular formula C25H22FN5O3S and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID140627215
Molecular FormulaC25H22FN5O3S
Molecular Weight491.55 g/mol
Exact Mass491.14
IUPAC Name2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCC3=Nc4ccccc4S(=O)(=O)N3CCF)cc2)n1
InChIInChI=1S/C25H22FN5O3S/c1-30-16-21(18-10-13-27-14-11-18)25(29-30)19-6-8-20(9-7-19)34-17-24-28-22-4-2-3-5-23(22)35(32,33)31(24)15-12-26/h2-11,13-14,16H,12,15,17H2,1H3
InChIKeyJZIAPKPULSLYCR-UHFFFAOYSA-N
XLogP4.23
TPSA89.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 140627215) is 2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cn1cc(-c2ccncc2)c(-c2ccc(OCC3=Nc4ccccc4S(=O)(=O)N3CCF)cc2)n1.
What is the InChIKey of 2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is JZIAPKPULSLYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3S/c1-30-16-21(18-10-13-27-14-11-18)25(29-30)19-6-8-20(9-7-19)34-17-24-28-22-4-2-3-5-23(22)35(32,33)31(24)15-12-26/h2-11,13-14,16H,12,15,17H2,1H3.
What are the key properties of 2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 491.55 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-3-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 140627215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).