2-[6-cyano-3-[[2,2-difluoro-2-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

C20H22F3N7O2 — CID 11374307

IUPAC2-[6-cyano-3-[[2,2-difluoro-2-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESCc1cccnc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCON=C(N)N)c1F
InChIInChI=1S/C20H22F3N7O2/c1-12-3-2-6-28-18(12)20(22,23)11-29-15-5-4-13(10-24)14(17(15)21)9-16(31)27-7-8-32-30-19(25)26/h2-6,29H,7-9,11H2,1H3,(H,27,31)(H4,25,26,30)
InChIKeyJHSKBUNKGPCMBL-UHFFFAOYSA-N
MW449.44 g/mol
LogP1.47
Rot. Bonds10

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

2-[6-cyano-3-[[2,2-difluoro-2-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (PubChem CID 11374307) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-[6-cyano-3-[[2,2-difluoro-2-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.

Molecular Properties

Compound Name2-[6-cyano-3-[[2,2-difluoro-2-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
PubChem CID11374307
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name2-[6-cyano-3-[[2,2-difluoro-2-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESCc1cccnc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCON=C(N)N)c1F
InChIInChI=1S/C20H22F3N7O2/c1-12-3-2-6-28-18(12)20(22,23)11-29-15-5-4-13(10-24)14(17(15)21)9-16(31)27-7-8-32-30-19(25)26/h2-6,29H,7-9,11H2,1H3,(H,27,31)(H4,25,26,30)
InChIKeyJHSKBUNKGPCMBL-UHFFFAOYSA-N
XLogP1.47
TPSA151.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 51.47
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-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The IUPAC name of 2-[6-cyano-3-[[2,2-difluoro-2-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (CID 11374307) is 2-[6-cyano-3-[[2,2-difluoro-2-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.
What is the SMILES notation for 2-[6-cyano-3-[[2,2-difluoro-2-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The canonical SMILES for 2-[6-cyano-3-[[2,2-difluoro-2-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is Cc1cccnc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCON=C(N)N)c1F.
What is the InChIKey of 2-[6-cyano-3-[[2,2-difluoro-2-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The InChIKey is JHSKBUNKGPCMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-12-3-2-6-28-18(12)20(22,23)11-29-15-5-4-13(10-24)14(17(15)21)9-16(31)27-7-8-32-30-19(25)26/h2-6,29H,7-9,11H2,1H3,(H,27,31)(H4,25,26,30).
What are the key properties of 2-[6-cyano-3-[[2,2-difluoro-2-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
2-[6-cyano-3-[[2,2-difluoro-2-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide has a molecular weight of 449.44 g/mol, XLogP of 1.47, 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-(3-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is sourced from PubChem (CID 11374307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).