2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

C23H22F3N7O2 — CID 11397583

IUPAC2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2cccc3cccnc23)c(F)c1CC(=O)NCCON=C(N)N
InChIInChI=1S/C23H22F3N7O2/c24-20-16(11-19(34)30-9-10-35-33-22(28)29)15(12-27)6-7-18(20)32-13-23(25,26)17-5-1-3-14-4-2-8-31-21(14)17/h1-8,32H,9-11,13H2,(H,30,34)(H4,28,29,33)
InChIKeyGDMUTBWBLNMOKB-UHFFFAOYSA-N
MW485.47 g/mol
LogP2.31
Rot. Bonds10

About 2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (PubChem CID 11397583) has the molecular formula C23H22F3N7O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.

Molecular Properties

Compound Name2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
PubChem CID11397583
Molecular FormulaC23H22F3N7O2
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC Name2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2cccc3cccnc23)c(F)c1CC(=O)NCCON=C(N)N
InChIInChI=1S/C23H22F3N7O2/c24-20-16(11-19(34)30-9-10-35-33-22(28)29)15(12-27)6-7-18(20)32-13-23(25,26)17-5-1-3-14-4-2-8-31-21(14)17/h1-8,32H,9-11,13H2,(H,30,34)(H4,28,29,33)
InChIKeyGDMUTBWBLNMOKB-UHFFFAOYSA-N
XLogP2.31
TPSA151.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 52.31
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': '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-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The IUPAC name of 2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (CID 11397583) is 2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.
What is the SMILES notation for 2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The canonical SMILES for 2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is N#Cc1ccc(NCC(F)(F)c2cccc3cccnc23)c(F)c1CC(=O)NCCON=C(N)N.
What is the InChIKey of 2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The InChIKey is GDMUTBWBLNMOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O2/c24-20-16(11-19(34)30-9-10-35-33-22(28)29)15(12-27)6-7-18(20)32-13-23(25,26)17-5-1-3-14-4-2-8-31-21(14)17/h1-8,32H,9-11,13H2,(H,30,34)(H4,28,29,33).
What are the key properties of 2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
2-[6-cyano-3-[(2,2-difluoro-2-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide has a molecular weight of 485.47 g/mol, XLogP of 2.31, 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-quinolin-8-ylethyl)amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is sourced from PubChem (CID 11397583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).