2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride

C20H17ClF3N7O3 — CID 22464488

IUPAC2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride
SMILESCl.N#Cc1cnc(NCC(F)(F)c2cccc[n+]2[O-])c(=O)n1CC(=O)NCc1ncccc1F
InChIInChI=1S/C20H16F3N7O3.ClH/c21-14-4-3-6-25-15(14)10-26-17(31)11-29-13(8-24)9-27-18(19(29)32)28-12-20(22,23)16-5-1-2-7-30(16)33;/h1-7,9H,10-12H2,(H,26,31)(H,27,28);1H
InChIKeyNNDAROZMTBLLNF-UHFFFAOYSA-N
MW495.85 g/mol
LogP1.22
Rot. Bonds8

About 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride

2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride (PubChem CID 22464488) has the molecular formula C20H17ClF3N7O3 and a molecular weight of 495.85 g/mol. Its IUPAC name is 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride
PubChem CID22464488
Molecular FormulaC20H17ClF3N7O3
Molecular Weight495.85 g/mol
Exact Mass495.10
IUPAC Name2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride
SMILESCl.N#Cc1cnc(NCC(F)(F)c2cccc[n+]2[O-])c(=O)n1CC(=O)NCc1ncccc1F
InChIInChI=1S/C20H16F3N7O3.ClH/c21-14-4-3-6-25-15(14)10-26-17(31)11-29-13(8-24)9-27-18(19(29)32)28-12-20(22,23)16-5-1-2-7-30(16)33;/h1-7,9H,10-12H2,(H,26,31)(H,27,28);1H
InChIKeyNNDAROZMTBLLNF-UHFFFAOYSA-N
XLogP1.22
TPSA139.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.85
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride 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 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride?
The IUPAC name of 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride (CID 22464488) is 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride?
The canonical SMILES for 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride is Cl.N#Cc1cnc(NCC(F)(F)c2cccc[n+]2[O-])c(=O)n1CC(=O)NCc1ncccc1F.
What is the InChIKey of 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride?
The InChIKey is NNDAROZMTBLLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O3.ClH/c21-14-4-3-6-25-15(14)10-26-17(31)11-29-13(8-24)9-27-18(19(29)32)28-12-20(22,23)16-5-1-2-7-30(16)33;/h1-7,9H,10-12H2,(H,26,31)(H,27,28);1H.
What are the key properties of 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride?
2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride has a molecular weight of 495.85 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyano-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 22464488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).