3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

C16H20FN3O5S — CID 120529795

IUPAC3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H20FN3O5S/c17-16(15(22)23)5-9-19(11-16)14(21)12-3-7-20(8-4-12)26(24,25)13-2-1-6-18-10-13/h1-2,6,10,12H,3-5,7-9,11H2,(H,22,23)
InChIKeyQCASEPBUIOPUEQ-UHFFFAOYSA-N
MW385.42 g/mol
LogP0.51
Rot. Bonds4

About 3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120529795) has the molecular formula C16H20FN3O5S and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120529795
Molecular FormulaC16H20FN3O5S
Molecular Weight385.42 g/mol
Exact Mass385.11
IUPAC Name3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H20FN3O5S/c17-16(15(22)23)5-9-19(11-16)14(21)12-3-7-20(8-4-12)26(24,25)13-2-1-6-18-10-13/h1-2,6,10,12H,3-5,7-9,11H2,(H,22,23)
InChIKeyQCASEPBUIOPUEQ-UHFFFAOYSA-N
XLogP0.51
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-phenylpiperazin-1-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 46602664
(2,6-dimethylmorpholin-4-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 46407466
(4-cyclopentylpiperazin-1-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 3240878
[4-(2-fluorobenzoyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 30894608
N-(4-piperidin-1-ylsulfonylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55603379
N-(3,4-difluorophenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 40637703
N-cycloheptyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 4137817
N-(cyclobutylmethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 38653049
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602604
N'-(4-fluorobenzoyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide
CID 30885794
2-methyl-3-[(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 120525861
3-[4-(bromomethyl)piperidin-1-yl]sulfonylpyridine
CID 80668698

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 120529795) is 3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid is O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QCASEPBUIOPUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O5S/c17-16(15(22)23)5-9-19(11-16)14(21)12-3-7-20(8-4-12)26(24,25)13-2-1-6-18-10-13/h1-2,6,10,12H,3-5,7-9,11H2,(H,22,23).
What are the key properties of 3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).