3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline

C20H23FN4O2S — CID 121303631

IUPAC3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C2Cc3ccccc3N=C2CF)CC1
InChIInChI=1S/C20H23FN4O2S/c1-13-20(14(2)24-23-13)28(26,27)25-9-7-15(8-10-25)17-11-16-5-3-4-6-18(16)22-19(17)12-21/h3-6H,7-12H2,1-2H3,(H,23,24)
InChIKeyBJYRSKJJIJXDKY-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.41
Rot. Bonds3

About 3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline

3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline (PubChem CID 121303631) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline.

Molecular Properties

Compound Name3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline
PubChem CID121303631
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C2Cc3ccccc3N=C2CF)CC1
InChIInChI=1S/C20H23FN4O2S/c1-13-20(14(2)24-23-13)28(26,27)25-9-7-15(8-10-25)17-11-16-5-3-4-6-18(16)22-19(17)12-21/h3-6H,7-12H2,1-2H3,(H,23,24)
InChIKeyBJYRSKJJIJXDKY-UHFFFAOYSA-N
XLogP3.41
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline?
The IUPAC name of 3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline (CID 121303631) is 3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline.
What is the SMILES notation for 3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline?
The canonical SMILES for 3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C2Cc3ccccc3N=C2CF)CC1.
What is the InChIKey of 3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline?
The InChIKey is BJYRSKJJIJXDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-13-20(14(2)24-23-13)28(26,27)25-9-7-15(8-10-25)17-11-16-5-3-4-6-18(16)22-19(17)12-21/h3-6H,7-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline?
3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline has a molecular weight of 402.50 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline is sourced from PubChem (CID 121303631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).