2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate

C15H14BrClFN5O2 — CID 139564340

IUPAC2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate
SMILESC/N=C(\N)OCCc1nc(NC(=O)c2ncc(Br)cc2Cl)ccc1F
InChIInChI=1S/C15H14BrClFN5O2/c1-20-15(19)25-5-4-11-10(18)2-3-12(22-11)23-14(24)13-9(17)6-8(16)7-21-13/h2-3,6-7H,4-5H2,1H3,(H2,19,20)(H,22,23,24)
InChIKeyTYYAUTABPKPGQS-UHFFFAOYSA-N
MW430.67 g/mol
LogP2.79
Rot. Bonds5

About 2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate

2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate (PubChem CID 139564340) has the molecular formula C15H14BrClFN5O2 and a molecular weight of 430.67 g/mol. Its IUPAC name is 2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate.

Molecular Properties

Compound Name2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate
PubChem CID139564340
Molecular FormulaC15H14BrClFN5O2
Molecular Weight430.67 g/mol
Exact Mass429.00
IUPAC Name2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate
SMILESC/N=C(\N)OCCc1nc(NC(=O)c2ncc(Br)cc2Cl)ccc1F
InChIInChI=1S/C15H14BrClFN5O2/c1-20-15(19)25-5-4-11-10(18)2-3-12(22-11)23-14(24)13-9(17)6-8(16)7-21-13/h2-3,6-7H,4-5H2,1H3,(H2,19,20)(H,22,23,24)
InChIKeyTYYAUTABPKPGQS-UHFFFAOYSA-N
XLogP2.79
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.67
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate
CID 139564193
N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-3,5-dichloropyridine-2-carboxamide
CID 88602760
5-bromo-3-chloro-N-ethylpyridine-2-carboxamide
CID 155923575
[(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate
CID 129172275
3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 70355878
5-bromo-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 155923576
5-bromo-3-chloro-N-(2,2-dimethylpropyl)pyridine-2-carboxamide
CID 70896660
1-(5-bromo-3-chloro-2-pyridinyl)propan-1-one
CID 174823193
N-[6-(2-amino-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 78060282
N-[6-[[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]methyl]-5-fluoro-2-pyridinyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 163731357
[(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
CID 129172355
N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-3-chloro-5-(fluoromethoxy)pyridine-2-carboxamide
CID 78060183

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate?
The IUPAC name of 2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate (CID 139564340) is 2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate.
What is the SMILES notation for 2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate?
The canonical SMILES for 2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate is C/N=C(\N)OCCc1nc(NC(=O)c2ncc(Br)cc2Cl)ccc1F.
What is the InChIKey of 2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate?
The InChIKey is TYYAUTABPKPGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFN5O2/c1-20-15(19)25-5-4-11-10(18)2-3-12(22-11)23-14(24)13-9(17)6-8(16)7-21-13/h2-3,6-7H,4-5H2,1H3,(H2,19,20)(H,22,23,24).
What are the key properties of 2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate?
2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate has a molecular weight of 430.67 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate is sourced from PubChem (CID 139564340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).