2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

C17H20ClF2N7O3 — CID 45103723

IUPAC2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESNC(N)=NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O
InChIInChI=1S/C17H20ClF2N7O3/c18-12-8-24-14(25-10-17(19,20)11-4-2-1-3-5-11)15(29)27(12)9-13(28)23-6-7-30-26-16(21)22/h1-5,8H,6-7,9-10H2,(H,23,28)(H,24,25)(H4,21,22,26)
InChIKeyVZFNTNJRDFGPHL-UHFFFAOYSA-N
MW443.84 g/mol
LogP0.42
Rot. Bonds10

About 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (PubChem CID 45103723) has the molecular formula C17H20ClF2N7O3 and a molecular weight of 443.84 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.

Molecular Properties

Compound Name2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
PubChem CID45103723
Molecular FormulaC17H20ClF2N7O3
Molecular Weight443.84 g/mol
Exact Mass443.13
IUPAC Name2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESNC(N)=NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O
InChIInChI=1S/C17H20ClF2N7O3/c18-12-8-24-14(25-10-17(19,20)11-4-2-1-3-5-11)15(29)27(12)9-13(28)23-6-7-30-26-16(21)22/h1-5,8H,6-7,9-10H2,(H,23,28)(H,24,25)(H4,21,22,26)
InChIKeyVZFNTNJRDFGPHL-UHFFFAOYSA-N
XLogP0.42
TPSA149.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (CID 45103723) is 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.
What is the SMILES notation for 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The canonical SMILES for 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is NC(N)=NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O.
What is the InChIKey of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The InChIKey is VZFNTNJRDFGPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N7O3/c18-12-8-24-14(25-10-17(19,20)11-4-2-1-3-5-11)15(29)27(12)9-13(28)23-6-7-30-26-16(21)22/h1-5,8H,6-7,9-10H2,(H,23,28)(H,24,25)(H4,21,22,26).
What are the key properties of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide has a molecular weight of 443.84 g/mol, XLogP of 0.42, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is sourced from PubChem (CID 45103723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).