2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

C19H19ClF3N7O3 — CID 11225498

IUPAC2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2ccc(Cl)c[n+]2[O-])c(F)c1CC(=O)NCCON=C(N)N
InChIInChI=1S/C19H19ClF3N7O3/c20-12-2-4-15(30(32)9-12)19(22,23)10-28-14-3-1-11(8-24)13(17(14)21)7-16(31)27-5-6-33-29-18(25)26/h1-4,9,28H,5-7,10H2,(H,27,31)(H4,25,26,29)
InChIKeyZKXUXMAGBFCLGQ-UHFFFAOYSA-N
MW485.85 g/mol
LogP1.05
Rot. Bonds10

About 2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (PubChem CID 11225498) has the molecular formula C19H19ClF3N7O3 and a molecular weight of 485.85 g/mol. Its IUPAC name is 2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.

Molecular Properties

Compound Name2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
PubChem CID11225498
Molecular FormulaC19H19ClF3N7O3
Molecular Weight485.85 g/mol
Exact Mass485.12
IUPAC Name2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2ccc(Cl)c[n+]2[O-])c(F)c1CC(=O)NCCON=C(N)N
InChIInChI=1S/C19H19ClF3N7O3/c20-12-2-4-15(30(32)9-12)19(22,23)10-28-14-3-1-11(8-24)13(17(14)21)7-16(31)27-5-6-33-29-18(25)26/h1-4,9,28H,5-7,10H2,(H,27,31)(H4,25,26,29)
InChIKeyZKXUXMAGBFCLGQ-UHFFFAOYSA-N
XLogP1.05
TPSA165.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.85
LogP ≤ 51.05
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-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The IUPAC name of 2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (CID 11225498) is 2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.
What is the SMILES notation for 2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The canonical SMILES for 2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is N#Cc1ccc(NCC(F)(F)c2ccc(Cl)c[n+]2[O-])c(F)c1CC(=O)NCCON=C(N)N.
What is the InChIKey of 2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The InChIKey is ZKXUXMAGBFCLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N7O3/c20-12-2-4-15(30(32)9-12)19(22,23)10-28-14-3-1-11(8-24)13(17(14)21)7-16(31)27-5-6-33-29-18(25)26/h1-4,9,28H,5-7,10H2,(H,27,31)(H4,25,26,29).
What are the key properties of 2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide has a molecular weight of 485.85 g/mol, XLogP of 1.05, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is sourced from PubChem (CID 11225498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).