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

C24H25BrFN5O2 — CID 118045227

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

N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide (PubChem CID 118045227) has the molecular formula C24H25BrFN5O2 and a molecular weight of 514.40 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
• PubChem CID: 118045227
• Molecular Formula: C24H25BrFN5O2
• Molecular Weight: 514.40 g/mol
• Exact Mass: 513.12
• IUPAC Name: N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
• SMILES: NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Br)c1
• InChI: InChI=1S/C24H25BrFN5O2/c25-17-3-1-2-15(10-17)20(12-27)31-24(32)18-5-4-16(11-19(18)26)22-23(28)29-13-21(30-22)14-6-8-33-9-7-14/h1-5,10-11,13-14,20H,6-9,12,27H2,(H2,28,29)(H,31,32)/t20-/m1/s1
• InChIKey: KMURZOGKCVFSLX-HXUWFJFHSA-N
• XLogP: 3.95
• TPSA: 116.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.40
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide?

The IUPAC name of N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide (CID 118045227) is N-[(1S)-2-amino-1-(3-bromophenyl)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-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide?

The canonical SMILES for N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide is NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Br)c1.

What is the InChIKey of N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide?

The InChIKey is KMURZOGKCVFSLX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25BrFN5O2/c25-17-3-1-2-15(10-17)20(12-27)31-24(32)18-5-4-16(11-19(18)26)22-23(28)29-13-21(30-22)14-6-8-33-9-7-14/h1-5,10-11,13-14,20H,6-9,12,27H2,(H2,28,29)(H,31,32)/t20-/m1/s1.

What are the key properties of N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide?

N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide has a molecular weight of 514.40 g/mol, XLogP of 3.95, 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-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 118045227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).