N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C17H15Br2F4N3O3S — CID 87840143

IUPACN-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1c(Br)cc(C(F)(F)F)nc1Br)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C17H15Br2F4N3O3S/c1-8(9-3-4-13(12(20)5-9)26-30(2,28)29)16(27)24-7-10-11(18)6-14(17(21,22)23)25-15(10)19/h3-6,8,26H,7H2,1-2H3,(H,24,27)
InChIKeyOVVJUYJGSXLUSQ-UHFFFAOYSA-N
MW577.19 g/mol
LogP4.56
Rot. Bonds6

About N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 87840143) has the molecular formula C17H15Br2F4N3O3S and a molecular weight of 577.19 g/mol. Its IUPAC name is N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID87840143
Molecular FormulaC17H15Br2F4N3O3S
Molecular Weight577.19 g/mol
Exact Mass574.91
IUPAC NameN-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1c(Br)cc(C(F)(F)F)nc1Br)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C17H15Br2F4N3O3S/c1-8(9-3-4-13(12(20)5-9)26-30(2,28)29)16(27)24-7-10-11(18)6-14(17(21,22)23)25-15(10)19/h3-6,8,26H,7H2,1-2H3,(H,24,27)
InChIKeyOVVJUYJGSXLUSQ-UHFFFAOYSA-N
XLogP4.56
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.19
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide 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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063516
N-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 25063557
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-propyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 118707572
N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873641
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 66644459
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71503662
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 90236125
N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67440314
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 67440200
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71698888
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[(4-iodophenyl)methyl]propanamide
CID 57403413

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 87840143) is N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1c(Br)cc(C(F)(F)F)nc1Br)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is OVVJUYJGSXLUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2F4N3O3S/c1-8(9-3-4-13(12(20)5-9)26-30(2,28)29)16(27)24-7-10-11(18)6-14(17(21,22)23)25-15(10)19/h3-6,8,26H,7H2,1-2H3,(H,24,27).
What are the key properties of N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 577.19 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 87840143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).