[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone

C15H17BrF3N3OS — CID 165432807

IUPAC[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CCN(c2ncc(Br)cc2C(F)(F)F)C1)N1CCSCC1
InChIInChI=1S/C15H17BrF3N3OS/c16-11-7-12(15(17,18)19)13(20-8-11)22-2-1-10(9-22)14(23)21-3-5-24-6-4-21/h7-8,10H,1-6,9H2
InChIKeyWLQGBDMBHJDNKN-UHFFFAOYSA-N
MW424.29 g/mol
LogP3.26
Rot. Bonds2

About [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone

[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 165432807) has the molecular formula C15H17BrF3N3OS and a molecular weight of 424.29 g/mol. Its IUPAC name is [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID165432807
Molecular FormulaC15H17BrF3N3OS
Molecular Weight424.29 g/mol
Exact Mass423.02
IUPAC Name[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CCN(c2ncc(Br)cc2C(F)(F)F)C1)N1CCSCC1
InChIInChI=1S/C15H17BrF3N3OS/c16-11-7-12(15(17,18)19)13(20-8-11)22-2-1-10(9-22)14(23)21-3-5-24-6-4-21/h7-8,10H,1-6,9H2
InChIKeyWLQGBDMBHJDNKN-UHFFFAOYSA-N
XLogP3.26
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
CID 155974121
[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
CID 163345044
5-bromo-2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 106796935
5-bromo-2-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)pyridine
CID 106797048
N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 171326608
[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165434788
[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166602420
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-ethylpiperidin-4-amine
CID 106796608
[1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165434886
1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine
CID 106796530
[1-(3-bromo-2-pyridinyl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
CID 163343452
2-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-cyclopentylacetamide
CID 171994103

Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone (CID 165432807) is [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone is O=C(C1CCN(c2ncc(Br)cc2C(F)(F)F)C1)N1CCSCC1.
What is the InChIKey of [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is WLQGBDMBHJDNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3N3OS/c16-11-7-12(15(17,18)19)13(20-8-11)22-2-1-10(9-22)14(23)21-3-5-24-6-4-21/h7-8,10H,1-6,9H2.
What are the key properties of [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 424.29 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 165432807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).