[[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate

C11H11F3N2O4S — CID 87274913

IUPAC[[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)c1cc(C2(NOC(=O)C(F)(F)F)CC2)ccn1
InChIInChI=1S/C11H11F3N2O4S/c1-21(18,19)8-6-7(2-5-15-8)10(3-4-10)16-20-9(17)11(12,13)14/h2,5-6,16H,3-4H2,1H3
InChIKeyBUYPYKXYPKXBNX-UHFFFAOYSA-N
MW324.28 g/mol
LogP1.08
Rot. Bonds4

About [[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate

[[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87274913) has the molecular formula C11H11F3N2O4S and a molecular weight of 324.28 g/mol. Its IUPAC name is [[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate
PubChem CID87274913
Molecular FormulaC11H11F3N2O4S
Molecular Weight324.28 g/mol
Exact Mass324.04
IUPAC Name[[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)c1cc(C2(NOC(=O)C(F)(F)F)CC2)ccn1
InChIInChI=1S/C11H11F3N2O4S/c1-21(18,19)8-6-7(2-5-15-8)10(3-4-10)16-20-9(17)11(12,13)14/h2,5-6,16H,3-4H2,1H3
InChIKeyBUYPYKXYPKXBNX-UHFFFAOYSA-N
XLogP1.08
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate (CID 87274913) is [[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate is CS(=O)(=O)c1cc(C2(NOC(=O)C(F)(F)F)CC2)ccn1.
What is the InChIKey of [[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is BUYPYKXYPKXBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4S/c1-21(18,19)8-6-7(2-5-15-8)10(3-4-10)16-20-9(17)11(12,13)14/h2,5-6,16H,3-4H2,1H3.
What are the key properties of [[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate?
[[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 324.28 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87274913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).