3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride

C18H18ClFN6O4 — CID 174157020

IUPAC3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride
SMILES[H]/N=C(\Cl)C(NC(=O)c1cc(F)c(-c2cnc(OC)c(C(C)N=O)n2)cc1O)=C(C)N
InChIInChI=1S/C18H18ClFN6O4/c1-7(21)14(16(19)22)25-17(28)10-4-11(20)9(5-13(10)27)12-6-23-18(30-3)15(24-12)8(2)26-29/h4-6,8,22,27H,21H2,1-3H3,(H,25,28)/b14-7?,22-16-
InChIKeyBOVFCGZFTJPTOA-MAXPLIHQSA-N
MW436.83 g/mol
LogP2.96
Rot. Bonds7

About 3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride

3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride (PubChem CID 174157020) has the molecular formula C18H18ClFN6O4 and a molecular weight of 436.83 g/mol. Its IUPAC name is 3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride.

Molecular Properties

Compound Name3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride
PubChem CID174157020
Molecular FormulaC18H18ClFN6O4
Molecular Weight436.83 g/mol
Exact Mass436.11
IUPAC Name3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride
SMILES[H]/N=C(\Cl)C(NC(=O)c1cc(F)c(-c2cnc(OC)c(C(C)N=O)n2)cc1O)=C(C)N
InChIInChI=1S/C18H18ClFN6O4/c1-7(21)14(16(19)22)25-17(28)10-4-11(20)9(5-13(10)27)12-6-23-18(30-3)15(24-12)8(2)26-29/h4-6,8,22,27H,21H2,1-3H3,(H,25,28)/b14-7?,22-16-
InChIKeyBOVFCGZFTJPTOA-MAXPLIHQSA-N
XLogP2.96
TPSA163.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride
CID 171574222
N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-2-hydroxy-4-[6-(1-hydroxyethyl)-5-methoxypyrazin-2-yl]benzamide
CID 170446182
(Z)-3-amino-2-[[4-(6-amino-4-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride
CID 171918985
4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide
CID 170447392
N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide
CID 170444071
5-[(2-chloro-4,5-difluorobenzoyl)amino]-2-methoxypyridine-3-carboxamide
CID 167829005
1-(5-hydroxy-6-methoxy-3-pyridinyl)ethanone
CID 89468960
5-fluoro-2-methoxy-N-[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 175383646
N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 171918965
5-hydroxy-2-methoxy-N-methylpyridine-3-carboxamide
CID 164765730
5-chloro-N-[2-fluoro-5-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methoxypyridine-3-carboxamide
CID 142440146
[(1R)-1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl] acetate
CID 168936041

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride?
The IUPAC name of 3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride (CID 174157020) is 3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride.
What is the SMILES notation for 3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride?
The canonical SMILES for 3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride is [H]/N=C(\Cl)C(NC(=O)c1cc(F)c(-c2cnc(OC)c(C(C)N=O)n2)cc1O)=C(C)N.
What is the InChIKey of 3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride?
The InChIKey is BOVFCGZFTJPTOA-MAXPLIHQSA-N. The full InChI is InChI=1S/C18H18ClFN6O4/c1-7(21)14(16(19)22)25-17(28)10-4-11(20)9(5-13(10)27)12-6-23-18(30-3)15(24-12)8(2)26-29/h4-6,8,22,27H,21H2,1-3H3,(H,25,28)/b14-7?,22-16-.
What are the key properties of 3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride?
3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride has a molecular weight of 436.83 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[5-fluoro-2-hydroxy-4-[5-methoxy-6-(1-nitrosoethyl)pyrazin-2-yl]benzoyl]amino]but-2-enimidoyl chloride is sourced from PubChem (CID 174157020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).