(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid

C12H12BrF4N3O2S — CID 175848194

IUPAC(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid
SMILESF[C@H]1CN[C@H](C(=S)Nc2cccc(Br)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H11BrFN3S.C2HF3O2/c11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;3-2(4,5)1(6)7/h1-3,6-7,13H,4-5H2,(H,14,15,16);(H,6,7)/t6-,7+;/m1./s1
InChIKeyCPPDLESRJWSPOJ-HHQFNNIRSA-N
MW418.21 g/mol
LogP2.92
Rot. Bonds2

About (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid

(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid (PubChem CID 175848194) has the molecular formula C12H12BrF4N3O2S and a molecular weight of 418.21 g/mol. Its IUPAC name is (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid
PubChem CID175848194
Molecular FormulaC12H12BrF4N3O2S
Molecular Weight418.21 g/mol
Exact Mass416.98
IUPAC Name(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid
SMILESF[C@H]1CN[C@H](C(=S)Nc2cccc(Br)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H11BrFN3S.C2HF3O2/c11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;3-2(4,5)1(6)7/h1-3,6-7,13H,4-5H2,(H,14,15,16);(H,6,7)/t6-,7+;/m1./s1
InChIKeyCPPDLESRJWSPOJ-HHQFNNIRSA-N
XLogP2.92
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid (CID 175848194) is (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid is F[C@H]1CN[C@H](C(=S)Nc2cccc(Br)n2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid?
The InChIKey is CPPDLESRJWSPOJ-HHQFNNIRSA-N. The full InChI is InChI=1S/C10H11BrFN3S.C2HF3O2/c11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;3-2(4,5)1(6)7/h1-3,6-7,13H,4-5H2,(H,14,15,16);(H,6,7)/t6-,7+;/m1./s1.
What are the key properties of (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid?
(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid has a molecular weight of 418.21 g/mol, XLogP of 2.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carbothioamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175848194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).