2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

C20H22F3N7O3 — CID 11374714

IUPAC2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESCc1cccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCON=C(N)N)c2F)[n+]1[O-]
InChIInChI=1S/C20H22F3N7O3/c1-12-3-2-4-16(30(12)32)20(22,23)11-28-15-6-5-13(10-24)14(18(15)21)9-17(31)27-7-8-33-29-19(25)26/h2-6,28H,7-9,11H2,1H3,(H,27,31)(H4,25,26,29)
InChIKeyCPUDRRDKKNDXES-UHFFFAOYSA-N
MW465.44 g/mol
LogP0.71
Rot. Bonds10

About 2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (PubChem CID 11374714) has the molecular formula C20H22F3N7O3 and a molecular weight of 465.44 g/mol. Its IUPAC name is 2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.

Molecular Properties

Compound Name2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
PubChem CID11374714
Molecular FormulaC20H22F3N7O3
Molecular Weight465.44 g/mol
Exact Mass465.17
IUPAC Name2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESCc1cccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCON=C(N)N)c2F)[n+]1[O-]
InChIInChI=1S/C20H22F3N7O3/c1-12-3-2-4-16(30(12)32)20(22,23)11-28-15-6-5-13(10-24)14(18(15)21)9-17(31)27-7-8-33-29-19(25)26/h2-6,28H,7-9,11H2,1H3,(H,27,31)(H4,25,26,29)
InChIKeyCPUDRRDKKNDXES-UHFFFAOYSA-N
XLogP0.71
TPSA165.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The IUPAC name of 2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (CID 11374714) is 2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.
What is the SMILES notation for 2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The canonical SMILES for 2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is Cc1cccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCON=C(N)N)c2F)[n+]1[O-].
What is the InChIKey of 2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The InChIKey is CPUDRRDKKNDXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O3/c1-12-3-2-4-16(30(12)32)20(22,23)11-28-15-6-5-13(10-24)14(18(15)21)9-17(31)27-7-8-33-29-19(25)26/h2-6,28H,7-9,11H2,1H3,(H,27,31)(H4,25,26,29).
What are the key properties of 2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide has a molecular weight of 465.44 g/mol, XLogP of 0.71, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is sourced from PubChem (CID 11374714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).