3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide

C23H20FN7O3S — CID 145071771

IUPAC3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide
SMILESCS(=O)Nc1ccc(-c2ccnc(N(Cc3ccc(C(=O)NO)cc3F)c3cnccn3)c2)cn1
InChIInChI=1S/C23H20FN7O3S/c1-35(34)30-20-5-4-17(12-28-20)15-6-7-26-21(11-15)31(22-13-25-8-9-27-22)14-18-3-2-16(10-19(18)24)23(32)29-33/h2-13,33H,14H2,1H3,(H,28,30)(H,29,32)
InChIKeyFKAYKKJIRTVUKW-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.24
Rot. Bonds8

About 3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide

3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide (PubChem CID 145071771) has the molecular formula C23H20FN7O3S and a molecular weight of 493.52 g/mol. Its IUPAC name is 3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide
PubChem CID145071771
Molecular FormulaC23H20FN7O3S
Molecular Weight493.52 g/mol
Exact Mass493.13
IUPAC Name3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide
SMILESCS(=O)Nc1ccc(-c2ccnc(N(Cc3ccc(C(=O)NO)cc3F)c3cnccn3)c2)cn1
InChIInChI=1S/C23H20FN7O3S/c1-35(34)30-20-5-4-17(12-28-20)15-6-7-26-21(11-15)31(22-13-25-8-9-27-22)14-18-3-2-16(10-19(18)24)23(32)29-33/h2-13,33H,14H2,1H3,(H,28,30)(H,29,32)
InChIKeyFKAYKKJIRTVUKW-UHFFFAOYSA-N
XLogP3.24
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide?
The IUPAC name of 3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide (CID 145071771) is 3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide is CS(=O)Nc1ccc(-c2ccnc(N(Cc3ccc(C(=O)NO)cc3F)c3cnccn3)c2)cn1.
What is the InChIKey of 3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide?
The InChIKey is FKAYKKJIRTVUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O3S/c1-35(34)30-20-5-4-17(12-28-20)15-6-7-26-21(11-15)31(22-13-25-8-9-27-22)14-18-3-2-16(10-19(18)24)23(32)29-33/h2-13,33H,14H2,1H3,(H,28,30)(H,29,32).
What are the key properties of 3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide?
3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide has a molecular weight of 493.52 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide is sourced from PubChem (CID 145071771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).