N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide

C24H24F2IN5O2 — CID 118045684

IUPACN-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(I)c1
InChIInChI=1S/C24H24F2IN5O2/c25-16-7-15(8-17(27)10-16)20(11-28)32-24(33)18-2-1-14(9-19(18)26)22-23(29)30-12-21(31-22)13-3-5-34-6-4-13/h1-2,7-10,12-13,20H,3-6,11,28H2,(H2,29,30)(H,32,33)/t20-/m1/s1
InChIKeyYPGCUWVDGNEVPP-HXUWFJFHSA-N
MW579.39 g/mol
LogP3.93
Rot. Bonds6

About N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide

N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide (PubChem CID 118045684) has the molecular formula C24H24F2IN5O2 and a molecular weight of 579.39 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
PubChem CID118045684
Molecular FormulaC24H24F2IN5O2
Molecular Weight579.39 g/mol
Exact Mass579.09
IUPAC NameN-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(I)c1
InChIInChI=1S/C24H24F2IN5O2/c25-16-7-15(8-17(27)10-16)20(11-28)32-24(33)18-2-1-14(9-19(18)26)22-23(29)30-12-21(31-22)13-3-5-34-6-4-13/h1-2,7-10,12-13,20H,3-6,11,28H2,(H2,29,30)(H,32,33)/t20-/m1/s1
InChIKeyYPGCUWVDGNEVPP-HXUWFJFHSA-N
XLogP3.93
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.39
LogP ≤ 53.93
H-Bond Donors ≤ 53
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 N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide (CID 118045684) is N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide is NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(I)c1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide?
The InChIKey is YPGCUWVDGNEVPP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24F2IN5O2/c25-16-7-15(8-17(27)10-16)20(11-28)32-24(33)18-2-1-14(9-19(18)26)22-23(29)30-12-21(31-22)13-3-5-34-6-4-13/h1-2,7-10,12-13,20H,3-6,11,28H2,(H2,29,30)(H,32,33)/t20-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide?
N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide has a molecular weight of 579.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 118045684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).