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

C20H21FN4O2S — CID 86581018

IUPAC3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]quinoline
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2cnc3ccccc3c2)CC1
InChIInChI=1S/C20H21FN4O2S/c1-13-20(14(2)24-23-13)28(26,27)25-9-7-15(8-10-25)19(21)17-11-16-5-3-4-6-18(16)22-12-17/h3-6,11-12H,7-10H2,1-2H3,(H,23,24)
InChIKeyJTGYOXKVMCWCBO-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.74
Rot. Bonds3

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

3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]quinoline (PubChem CID 86581018) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]quinoline.

Molecular Properties

Compound Name3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]quinoline
PubChem CID86581018
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]quinoline
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2cnc3ccccc3c2)CC1
InChIInChI=1S/C20H21FN4O2S/c1-13-20(14(2)24-23-13)28(26,27)25-9-7-15(8-10-25)19(21)17-11-16-5-3-4-6-18(16)22-12-17/h3-6,11-12H,7-10H2,1-2H3,(H,23,24)
InChIKeyJTGYOXKVMCWCBO-UHFFFAOYSA-N
XLogP3.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.74
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]-fluoromethyl]quinoline?
The IUPAC name of 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]quinoline (CID 86581018) is 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]quinoline.
What is the SMILES notation for 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]quinoline?
The canonical SMILES for 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]quinoline is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2cnc3ccccc3c2)CC1.
What is the InChIKey of 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]quinoline?
The InChIKey is JTGYOXKVMCWCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-13-20(14(2)24-23-13)28(26,27)25-9-7-15(8-10-25)19(21)17-11-16-5-3-4-6-18(16)22-12-17/h3-6,11-12H,7-10H2,1-2H3,(H,23,24).
What are the key properties of 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]quinoline?
3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]quinoline has a molecular weight of 400.48 g/mol, XLogP of 3.74, 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]-fluoromethyl]quinoline is sourced from PubChem (CID 86581018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).