4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide

C26H28BrF2N5O2 — CID 118045278

IUPAC4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide
SMILESCCNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(Br)c1
InChIInChI=1S/C26H28BrF2N5O2/c1-2-31-13-22(17-9-18(27)12-19(28)10-17)34-26(35)20-4-3-16(11-21(20)29)24-25(30)32-14-23(33-24)15-5-7-36-8-6-15/h3-4,9-12,14-15,22,31H,2,5-8,13H2,1H3,(H2,30,32)(H,34,35)/t22-/m1/s1
InChIKeyQSGSBWQTDYCVES-JOCHJYFZSA-N
MW560.44 g/mol
LogP4.74
Rot. Bonds8

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

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide (PubChem CID 118045278) has the molecular formula C26H28BrF2N5O2 and a molecular weight of 560.44 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide
PubChem CID118045278
Molecular FormulaC26H28BrF2N5O2
Molecular Weight560.44 g/mol
Exact Mass559.14
IUPAC Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide
SMILESCCNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(Br)c1
InChIInChI=1S/C26H28BrF2N5O2/c1-2-31-13-22(17-9-18(27)12-19(28)10-17)34-26(35)20-4-3-16(11-21(20)29)24-25(30)32-14-23(33-24)15-5-7-36-8-6-15/h3-4,9-12,14-15,22,31H,2,5-8,13H2,1H3,(H2,30,32)(H,34,35)/t22-/m1/s1
InChIKeyQSGSBWQTDYCVES-JOCHJYFZSA-N
XLogP4.74
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.44
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide (CID 118045278) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide is CCNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(Br)c1.
What is the InChIKey of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide?
The InChIKey is QSGSBWQTDYCVES-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28BrF2N5O2/c1-2-31-13-22(17-9-18(27)12-19(28)10-17)34-26(35)20-4-3-16(11-21(20)29)24-25(30)32-14-23(33-24)15-5-7-36-8-6-15/h3-4,9-12,14-15,22,31H,2,5-8,13H2,1H3,(H2,30,32)(H,34,35)/t22-/m1/s1.
What are the key properties of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide?
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide has a molecular weight of 560.44 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).