[(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium

C21H20F3N4O2S+ — CID 24916896

IUPAC[(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium
SMILESCS(=O)(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)c1
InChIInChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/p+1/t15-,19+/m1/s1
InChIKeyOAWGQHXWGXOUKV-BEFAXECRSA-O
MW449.48 g/mol
LogP2.18
Rot. Bonds4

About [(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium

[(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium (PubChem CID 24916896) has the molecular formula C21H20F3N4O2S+ and a molecular weight of 449.48 g/mol. Its IUPAC name is [(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name[(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium
PubChem CID24916896
Molecular FormulaC21H20F3N4O2S+
Molecular Weight449.48 g/mol
Exact Mass449.13
IUPAC Name[(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium
SMILESCS(=O)(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)c1
InChIInChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/p+1/t15-,19+/m1/s1
InChIKeyOAWGQHXWGXOUKV-BEFAXECRSA-O
XLogP2.18
TPSA90.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium?
The IUPAC name of [(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium (CID 24916896) is [(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium.
What is the SMILES notation for [(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium?
The canonical SMILES for [(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium is CS(=O)(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)c1.
What is the InChIKey of [(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium?
The InChIKey is OAWGQHXWGXOUKV-BEFAXECRSA-O. The full InChI is InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/p+1/t15-,19+/m1/s1.
What are the key properties of [(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium?
[(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium has a molecular weight of 449.48 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]azanium is sourced from PubChem (CID 24916896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).