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

C23H36FN5O2S — CID 90406100

IUPAC(3S,4R)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine
SMILESCCCCCN(CCCCC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@H]1c1ncccc1F
InChIInChI=1S/C23H36FN5O2S/c1-4-6-8-13-28(14-9-7-5-2)21-16-29(32(30,31)22-17-27(3)18-26-22)15-19(21)23-20(24)11-10-12-25-23/h10-12,17-19,21H,4-9,13-16H2,1-3H3/t19-,21-/m1/s1
InChIKeyCZUAWQRVQUIUAK-TZIWHRDSSA-N
MW465.64 g/mol
LogP3.79
Rot. Bonds12

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

(3S,4R)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine (PubChem CID 90406100) has the molecular formula C23H36FN5O2S and a molecular weight of 465.64 g/mol. Its IUPAC name is (3S,4R)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine
PubChem CID90406100
Molecular FormulaC23H36FN5O2S
Molecular Weight465.64 g/mol
Exact Mass465.26
IUPAC Name(3S,4R)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine
SMILESCCCCCN(CCCCC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@H]1c1ncccc1F
InChIInChI=1S/C23H36FN5O2S/c1-4-6-8-13-28(14-9-7-5-2)21-16-29(32(30,31)22-17-27(3)18-26-22)15-19(21)23-20(24)11-10-12-25-23/h10-12,17-19,21H,4-9,13-16H2,1-3H3/t19-,21-/m1/s1
InChIKeyCZUAWQRVQUIUAK-TZIWHRDSSA-N
XLogP3.79
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.79
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)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine (CID 90406100) is (3S,4R)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine is CCCCCN(CCCCC)[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)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine?
The InChIKey is CZUAWQRVQUIUAK-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H36FN5O2S/c1-4-6-8-13-28(14-9-7-5-2)21-16-29(32(30,31)22-17-27(3)18-26-22)15-19(21)23-20(24)11-10-12-25-23/h10-12,17-19,21H,4-9,13-16H2,1-3H3/t19-,21-/m1/s1.
What are the key properties of (3S,4R)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine?
(3S,4R)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine has a molecular weight of 465.64 g/mol, XLogP of 3.79, 12 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)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine is sourced from PubChem (CID 90406100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).