2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C19H13BrF3N3O2S — CID 10458018

IUPAC2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cccnc1SCc1ccnc(Br)c1
InChIInChI=1S/C19H13BrF3N3O2S/c20-16-10-12(7-9-24-16)11-29-18-15(2-1-8-25-18)17(27)26-13-3-5-14(6-4-13)28-19(21,22)23/h1-10H,11H2,(H,26,27)
InChIKeyLOACWFRZUQIZGV-UHFFFAOYSA-N
MW484.30 g/mol
LogP5.68
Rot. Bonds6

About 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 10458018) has the molecular formula C19H13BrF3N3O2S and a molecular weight of 484.30 g/mol. Its IUPAC name is 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID10458018
Molecular FormulaC19H13BrF3N3O2S
Molecular Weight484.30 g/mol
Exact Mass482.99
IUPAC Name2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cccnc1SCc1ccnc(Br)c1
InChIInChI=1S/C19H13BrF3N3O2S/c20-16-10-12(7-9-24-16)11-29-18-15(2-1-8-25-18)17(27)26-13-3-5-14(6-4-13)28-19(21,22)23/h1-10H,11H2,(H,26,27)
InChIKeyLOACWFRZUQIZGV-UHFFFAOYSA-N
XLogP5.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.30
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23151005
2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23150920
2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide
CID 23093912
tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate
CID 68844756
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 23150979
N-(4-tert-butylphenyl)-2-[(2-cyano-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 23093836
2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyridine-3-carboxamide
CID 23093814
2-amino-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 62060327
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23151100
2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 2371854
N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 23093889
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11775583

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 10458018) is 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccnc1SCc1ccnc(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is LOACWFRZUQIZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N3O2S/c20-16-10-12(7-9-24-16)11-29-18-15(2-1-8-25-18)17(27)26-13-3-5-14(6-4-13)28-19(21,22)23/h1-10H,11H2,(H,26,27).
What are the key properties of 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 484.30 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 10458018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).