(3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C25H40FN5O2S — CID 90406034

IUPAC(3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCCCCCCN(CCCCCC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@H]1c1ncccc1F
InChIInChI=1S/C25H40FN5O2S/c1-4-6-8-10-15-30(16-11-9-7-5-2)23-18-31(34(32,33)24-19-29(3)20-28-24)17-21(23)25-22(26)13-12-14-27-25/h12-14,19-21,23H,4-11,15-18H2,1-3H3/t21-,23-/m1/s1
InChIKeyXSLRUTPIGVBOME-FYYLOGMGSA-N
MW493.69 g/mol
LogP4.57
Rot. Bonds14

About (3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90406034) has the molecular formula C25H40FN5O2S and a molecular weight of 493.69 g/mol. Its IUPAC name is (3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90406034
Molecular FormulaC25H40FN5O2S
Molecular Weight493.69 g/mol
Exact Mass493.29
IUPAC Name(3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCCCCCCN(CCCCCC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@H]1c1ncccc1F
InChIInChI=1S/C25H40FN5O2S/c1-4-6-8-10-15-30(16-11-9-7-5-2)23-18-31(34(32,33)24-19-29(3)20-28-24)17-21(23)25-22(26)13-12-14-27-25/h12-14,19-21,23H,4-11,15-18H2,1-3H3/t21-,23-/m1/s1
InChIKeyXSLRUTPIGVBOME-FYYLOGMGSA-N
XLogP4.57
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90406034) is (3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is CCCCCCN(CCCCCC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@H]1c1ncccc1F.
What is the InChIKey of (3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is XSLRUTPIGVBOME-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H40FN5O2S/c1-4-6-8-10-15-30(16-11-9-7-5-2)23-18-31(34(32,33)24-19-29(3)20-28-24)17-21(23)25-22(26)13-12-14-27-25/h12-14,19-21,23H,4-11,15-18H2,1-3H3/t21-,23-/m1/s1.
What are the key properties of (3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 493.69 g/mol, XLogP of 4.57, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-fluoro-2-pyridinyl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90406034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).