(3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C20H20F2N4O2S — CID 90405476

IUPAC(3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(F)c3)[C@H](c3ccccc3F)C2)c1
InChIInChI=1S/C20H20F2N4O2S/c1-25-12-20(23-13-25)29(27,28)26-10-17(16-7-2-3-8-18(16)22)19(11-26)24-15-6-4-5-14(21)9-15/h2-9,12-13,17,19,24H,10-11H2,1H3/t17-,19+/m0/s1
InChIKeyFBUJSPZPGIWLFE-PKOBYXMFSA-N
MW418.47 g/mol
LogP2.97
Rot. Bonds5

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

(3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90405476) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is (3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90405476
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC Name(3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(F)c3)[C@H](c3ccccc3F)C2)c1
InChIInChI=1S/C20H20F2N4O2S/c1-25-12-20(23-13-25)29(27,28)26-10-17(16-7-2-3-8-18(16)22)19(11-26)24-15-6-4-5-14(21)9-15/h2-9,12-13,17,19,24H,10-11H2,1H3/t17-,19+/m0/s1
InChIKeyFBUJSPZPGIWLFE-PKOBYXMFSA-N
XLogP2.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90405476) is (3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(F)c3)[C@H](c3ccccc3F)C2)c1.
What is the InChIKey of (3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is FBUJSPZPGIWLFE-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-25-12-20(23-13-25)29(27,28)26-10-17(16-7-2-3-8-18(16)22)19(11-26)24-15-6-4-5-14(21)9-15/h2-9,12-13,17,19,24H,10-11H2,1H3/t17-,19+/m0/s1.
What are the key properties of (3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 418.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90405476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).