N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide

C20H22F3N7O2 — CID 11751278

IUPACN-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide
SMILES[H]/N=C(\N)N(C)OCCNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F
InChIInChI=1S/C20H22F3N7O2/c1-30(19(25)26)32-9-8-28-17(31)10-14-13(11-24)5-6-15(18(14)21)29-12-20(22,23)16-4-2-3-7-27-16/h2-7,29H,8-10,12H2,1H3,(H3,25,26)(H,28,31)
InChIKeyPHNFOCOXXDNXLI-UHFFFAOYSA-N
MW449.44 g/mol
LogP1.71
Rot. Bonds10

About N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide

N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide (PubChem CID 11751278) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide
PubChem CID11751278
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC NameN-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide
SMILES[H]/N=C(\N)N(C)OCCNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F
InChIInChI=1S/C20H22F3N7O2/c1-30(19(25)26)32-9-8-28-17(31)10-14-13(11-24)5-6-15(18(14)21)29-12-20(22,23)16-4-2-3-7-27-16/h2-7,29H,8-10,12H2,1H3,(H3,25,26)(H,28,31)
InChIKeyPHNFOCOXXDNXLI-UHFFFAOYSA-N
XLogP1.71
TPSA140.15 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 ≤ 51.71
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide?
The IUPAC name of N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide (CID 11751278) is N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide is [H]/N=C(\N)N(C)OCCNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F.
What is the InChIKey of N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide?
The InChIKey is PHNFOCOXXDNXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-30(19(25)26)32-9-8-28-17(31)10-14-13(11-24)5-6-15(18(14)21)29-12-20(22,23)16-4-2-3-7-27-16/h2-7,29H,8-10,12H2,1H3,(H3,25,26)(H,28,31).
What are the key properties of N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide?
N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide has a molecular weight of 449.44 g/mol, XLogP of 1.71, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[carbamimidoyl(methyl)amino]oxyethyl]-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl]acetamide is sourced from PubChem (CID 11751278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).