2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

C21H19F3N4O2S — CID 138692919

IUPAC2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1ccccc1C1C(N)C(c2cc(F)c(F)cc2F)CN1c1ccncn1
InChIInChI=1S/C21H19F3N4O2S/c1-31(29,30)18-5-3-2-4-12(18)21-20(25)14(10-28(21)19-6-7-26-11-27-19)13-8-16(23)17(24)9-15(13)22/h2-9,11,14,20-21H,10,25H2,1H3
InChIKeyBUAWNOBBERHDQC-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.97
Rot. Bonds4

About 2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 138692919) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
PubChem CID138692919
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1ccccc1C1C(N)C(c2cc(F)c(F)cc2F)CN1c1ccncn1
InChIInChI=1S/C21H19F3N4O2S/c1-31(29,30)18-5-3-2-4-12(18)21-20(25)14(10-28(21)19-6-7-26-11-27-19)13-8-16(23)17(24)9-15(13)22/h2-9,11,14,20-21H,10,25H2,1H3
InChIKeyBUAWNOBBERHDQC-UHFFFAOYSA-N
XLogP2.97
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The IUPAC name of 2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 138692919) is 2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for 2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for 2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is CS(=O)(=O)c1ccccc1C1C(N)C(c2cc(F)c(F)cc2F)CN1c1ccncn1.
What is the InChIKey of 2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is BUAWNOBBERHDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c1-31(29,30)18-5-3-2-4-12(18)21-20(25)14(10-28(21)19-6-7-26-11-27-19)13-8-16(23)17(24)9-15(13)22/h2-9,11,14,20-21H,10,25H2,1H3.
What are the key properties of 2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 448.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylphenyl)-1-pyrimidin-4-yl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 138692919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).