4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide

C24H22F2IN5O2 — CID 134504059

IUPAC4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(=O)NC3)cnc2N)cc1F)c1cc(F)cc(I)c1
InChIInChI=1S/C24H22F2IN5O2/c1-12(15-6-16(25)9-17(27)7-15)31-24(34)18-4-2-13(8-19(18)26)22-23(28)30-11-20(32-22)14-3-5-21(33)29-10-14/h2,4,6-9,11-12,14H,3,5,10H2,1H3,(H2,28,30)(H,29,33)(H,31,34)/t12-,14?/m1/s1
InChIKeyUMGMIXFKNBUXAP-PUODRLBUSA-N
MW577.37 g/mol
LogP4.09
Rot. Bonds5

About 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide

4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide (PubChem CID 134504059) has the molecular formula C24H22F2IN5O2 and a molecular weight of 577.37 g/mol. Its IUPAC name is 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide
PubChem CID134504059
Molecular FormulaC24H22F2IN5O2
Molecular Weight577.37 g/mol
Exact Mass577.08
IUPAC Name4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(=O)NC3)cnc2N)cc1F)c1cc(F)cc(I)c1
InChIInChI=1S/C24H22F2IN5O2/c1-12(15-6-16(25)9-17(27)7-15)31-24(34)18-4-2-13(8-19(18)26)22-23(28)30-11-20(32-22)14-3-5-21(33)29-10-14/h2,4,6-9,11-12,14H,3,5,10H2,1H3,(H2,28,30)(H,29,33)(H,31,34)/t12-,14?/m1/s1
InChIKeyUMGMIXFKNBUXAP-PUODRLBUSA-N
XLogP4.09
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.37
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide (CID 134504059) is 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(=O)NC3)cnc2N)cc1F)c1cc(F)cc(I)c1.
What is the InChIKey of 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide?
The InChIKey is UMGMIXFKNBUXAP-PUODRLBUSA-N. The full InChI is InChI=1S/C24H22F2IN5O2/c1-12(15-6-16(25)9-17(27)7-15)31-24(34)18-4-2-13(8-19(18)26)22-23(28)30-11-20(32-22)14-3-5-21(33)29-10-14/h2,4,6-9,11-12,14H,3,5,10H2,1H3,(H2,28,30)(H,29,33)(H,31,34)/t12-,14?/m1/s1.
What are the key properties of 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide?
4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide has a molecular weight of 577.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide is sourced from PubChem (CID 134504059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).