2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate

C16H14BrClF2N4O2 — CID 139564193

IUPAC2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate
SMILESC/N=C(\N)OCCc1cc(NC(=O)c2ncc(Br)cc2Cl)cc(F)c1F
InChIInChI=1S/C16H14BrClF2N4O2/c1-22-16(21)26-3-2-8-4-10(6-12(19)13(8)20)24-15(25)14-11(18)5-9(17)7-23-14/h4-7H,2-3H2,1H3,(H2,21,22)(H,24,25)
InChIKeyBWLAVYUVLCSXHK-UHFFFAOYSA-N
MW447.67 g/mol
LogP3.53
Rot. Bonds5

About 2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate

2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate (PubChem CID 139564193) has the molecular formula C16H14BrClF2N4O2 and a molecular weight of 447.67 g/mol. Its IUPAC name is 2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate.

Molecular Properties

Compound Name2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate
PubChem CID139564193
Molecular FormulaC16H14BrClF2N4O2
Molecular Weight447.67 g/mol
Exact Mass446.00
IUPAC Name2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate
SMILESC/N=C(\N)OCCc1cc(NC(=O)c2ncc(Br)cc2Cl)cc(F)c1F
InChIInChI=1S/C16H14BrClF2N4O2/c1-22-16(21)26-3-2-8-4-10(6-12(19)13(8)20)24-15(25)14-11(18)5-9(17)7-23-14/h4-7H,2-3H2,1H3,(H2,21,22)(H,24,25)
InChIKeyBWLAVYUVLCSXHK-UHFFFAOYSA-N
XLogP3.53
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.67
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate 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-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate
CID 139564340
5-bromo-N-(3,4,5-trifluorophenyl)pyridine-2-carboxamide
CID 55152694
5-bromo-3-chloro-N-ethylpyridine-2-carboxamide
CID 155923575
[(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate
CID 126488043
5-bromo-3-chloro-N-propan-2-ylpyridine-2-carboxamide
CID 155923574
methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate
CID 126487779
5-bromo-3-chloro-N-(2,2-dimethylpropyl)pyridine-2-carboxamide
CID 70896660
5-bromo-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 155923576
2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate
CID 139564182
3-chloro-5-cyano-N-[3,4-difluoro-5-[(2R,4R)-5,5,5-trifluoro-4-hydroxypentan-2-yl]phenyl]pyridine-2-carboxamide
CID 144693210
1-(5-bromo-3-chloro-2-pyridinyl)propan-1-one
CID 174823193
[(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate
CID 126488830

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate?
The IUPAC name of 2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate (CID 139564193) is 2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate.
What is the SMILES notation for 2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate?
The canonical SMILES for 2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate is C/N=C(\N)OCCc1cc(NC(=O)c2ncc(Br)cc2Cl)cc(F)c1F.
What is the InChIKey of 2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate?
The InChIKey is BWLAVYUVLCSXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClF2N4O2/c1-22-16(21)26-3-2-8-4-10(6-12(19)13(8)20)24-15(25)14-11(18)5-9(17)7-23-14/h4-7H,2-3H2,1H3,(H2,21,22)(H,24,25).
What are the key properties of 2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate?
2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate has a molecular weight of 447.67 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate is sourced from PubChem (CID 139564193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).