2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine

C20H21FN4O2S — CID 95810773

IUPAC2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine
SMILESO=S(=O)(c1cn[nH]c1)N1CCC(c2cccc(Cc3cccc(F)c3)n2)CC1
InChIInChI=1S/C20H21FN4O2S/c21-17-4-1-3-15(11-17)12-18-5-2-6-20(24-18)16-7-9-25(10-8-16)28(26,27)19-13-22-23-14-19/h1-6,11,13-14,16H,7-10,12H2,(H,22,23)
InChIKeyDQJPPRZATYGFKX-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.10
Rot. Bonds5

About 2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine

2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine (PubChem CID 95810773) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine
PubChem CID95810773
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine
SMILESO=S(=O)(c1cn[nH]c1)N1CCC(c2cccc(Cc3cccc(F)c3)n2)CC1
InChIInChI=1S/C20H21FN4O2S/c21-17-4-1-3-15(11-17)12-18-5-2-6-20(24-18)16-7-9-25(10-8-16)28(26,27)19-13-22-23-14-19/h1-6,11,13-14,16H,7-10,12H2,(H,22,23)
InChIKeyDQJPPRZATYGFKX-UHFFFAOYSA-N
XLogP3.10
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)methyl]-6-[(3S)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine
CID 95810775
2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine
CID 110250016
2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine
CID 95810780
[4-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 95810149
(3R)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 95809657
2-[4-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 95809871
2-benzyl-6-(1-methylsulfonylpiperidin-4-yl)pyridine
CID 95817967
2-(4-fluorophenyl)-1-[3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 110249685
4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine
CID 63400920
4-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine
CID 95824755
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 47268028
1-[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 95809941

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine (CID 95810773) is 2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine is O=S(=O)(c1cn[nH]c1)N1CCC(c2cccc(Cc3cccc(F)c3)n2)CC1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine?
The InChIKey is DQJPPRZATYGFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c21-17-4-1-3-15(11-17)12-18-5-2-6-20(24-18)16-7-9-25(10-8-16)28(26,27)19-13-22-23-14-19/h1-6,11,13-14,16H,7-10,12H2,(H,22,23).
What are the key properties of 2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine?
2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine has a molecular weight of 400.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine is sourced from PubChem (CID 95810773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).