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

C24H22F2IN5O3 — CID 134208178

IUPAC4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc([C@H]2CCC(=O)NC2)nc1-c1ccc(C(=O)NC(CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C24H22F2IN5O3/c25-15-5-14(6-16(27)8-15)20(11-33)32-24(35)17-3-1-12(7-18(17)26)22-23(28)30-10-19(31-22)13-2-4-21(34)29-9-13/h1,3,5-8,10,13,20,33H,2,4,9,11H2,(H2,28,30)(H,29,34)(H,32,35)/t13-,20?/m0/s1
InChIKeyLBDAKVXMQNFHJE-SZQRVLIRSA-N
MW593.37 g/mol
LogP3.07
Rot. Bonds6

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

4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (PubChem CID 134208178) has the molecular formula C24H22F2IN5O3 and a molecular weight of 593.37 g/mol. Its IUPAC name is 4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
PubChem CID134208178
Molecular FormulaC24H22F2IN5O3
Molecular Weight593.37 g/mol
Exact Mass593.07
IUPAC Name4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc([C@H]2CCC(=O)NC2)nc1-c1ccc(C(=O)NC(CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C24H22F2IN5O3/c25-15-5-14(6-16(27)8-15)20(11-33)32-24(35)17-3-1-12(7-18(17)26)22-23(28)30-10-19(31-22)13-2-4-21(34)29-9-13/h1,3,5-8,10,13,20,33H,2,4,9,11H2,(H2,28,30)(H,29,34)(H,32,35)/t13-,20?/m0/s1
InChIKeyLBDAKVXMQNFHJE-SZQRVLIRSA-N
XLogP3.07
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.37
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (CID 134208178) is 4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is Nc1ncc([C@H]2CCC(=O)NC2)nc1-c1ccc(C(=O)NC(CO)c2cc(F)cc(I)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is LBDAKVXMQNFHJE-SZQRVLIRSA-N. The full InChI is InChI=1S/C24H22F2IN5O3/c25-15-5-14(6-16(27)8-15)20(11-33)32-24(35)17-3-1-12(7-18(17)26)22-23(28)30-10-19(31-22)13-2-4-21(34)29-9-13/h1,3,5-8,10,13,20,33H,2,4,9,11H2,(H2,28,30)(H,29,34)(H,32,35)/t13-,20?/m0/s1.
What are the key properties of 4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 593.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 134208178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).