2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide

C14H11BrF2N2O — CID 86669507

IUPAC2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C14H11BrF2N2O/c1-8(9-4-5-11(16)12(17)7-9)19-14(20)10-3-2-6-18-13(10)15/h2-8H,1H3,(H,19,20)/t8-/m0/s1
InChIKeyYKVUDAJXXRXCAH-QMMMGPOBSA-N
MW341.16 g/mol
LogP3.61
Rot. Bonds3

About 2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide

2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 86669507) has the molecular formula C14H11BrF2N2O and a molecular weight of 341.16 g/mol. Its IUPAC name is 2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID86669507
Molecular FormulaC14H11BrF2N2O
Molecular Weight341.16 g/mol
Exact Mass340.00
IUPAC Name2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C14H11BrF2N2O/c1-8(9-4-5-11(16)12(17)7-9)19-14(20)10-3-2-6-18-13(10)15/h2-8H,1H3,(H,19,20)/t8-/m0/s1
InChIKeyYKVUDAJXXRXCAH-QMMMGPOBSA-N
XLogP3.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-chloro-N-[1-(3,4-difluorophenyl)ethyl]benzamide
CID 103976921
2-bromo-N-[1-(3,4-difluorophenyl)ethyl]-4-fluorobenzamide
CID 60666298
2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 107358477
2-bromo-N-[1-(3,4-difluorophenyl)ethyl]-6-fluorobenzamide
CID 115678201
2-bromo-N-[1-(1H-imidazol-2-yl)ethyl]pyridine-3-carboxamide
CID 107261346
2-chloro-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylpyridine-3-carboxamide
CID 146985648
2-amino-4-chloro-N-[1-(3,4-difluorophenyl)ethyl]benzamide
CID 62073815
2-bromo-N-[1-(tert-butylamino)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 103752610
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 94338730
2-bromo-N-pentan-3-ylpyridine-3-carboxamide
CID 103751829
2-bromo-N-(2-fluoro-5-methylphenyl)pyridine-3-carboxamide
CID 103752054
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(dimethylamino)pyridine-3-carboxamide
CID 38920019

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide (CID 86669507) is 2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cccnc1Br)c1ccc(F)c(F)c1.
What is the InChIKey of 2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is YKVUDAJXXRXCAH-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H11BrF2N2O/c1-8(9-4-5-11(16)12(17)7-9)19-14(20)10-3-2-6-18-13(10)15/h2-8H,1H3,(H,19,20)/t8-/m0/s1.
What are the key properties of 2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide?
2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 341.16 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 86669507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).