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

C25H27ClFN5O2 — CID 118045495

IUPAC4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
SMILESCNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C25H27ClFN5O2/c1-29-13-21(16-3-2-4-18(26)11-16)32-25(33)19-6-5-17(12-20(19)27)23-24(28)30-14-22(31-23)15-7-9-34-10-8-15/h2-6,11-12,14-15,21,29H,7-10,13H2,1H3,(H2,28,30)(H,32,33)/t21-/m1/s1
InChIKeyZETAXKZLINQEOK-OAQYLSRUSA-N
MW483.98 g/mol
LogP4.10
Rot. Bonds7

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

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide (PubChem CID 118045495) has the molecular formula C25H27ClFN5O2 and a molecular weight of 483.98 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
PubChem CID118045495
Molecular FormulaC25H27ClFN5O2
Molecular Weight483.98 g/mol
Exact Mass483.18
IUPAC Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
SMILESCNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C25H27ClFN5O2/c1-29-13-21(16-3-2-4-18(26)11-16)32-25(33)19-6-5-17(12-20(19)27)23-24(28)30-14-22(31-23)15-7-9-34-10-8-15/h2-6,11-12,14-15,21,29H,7-10,13H2,1H3,(H2,28,30)(H,32,33)/t21-/m1/s1
InChIKeyZETAXKZLINQEOK-OAQYLSRUSA-N
XLogP4.10
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.10
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-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide (CID 118045495) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide is CNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Cl)c1.
What is the InChIKey of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
The InChIKey is ZETAXKZLINQEOK-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27ClFN5O2/c1-29-13-21(16-3-2-4-18(26)11-16)32-25(33)19-6-5-17(12-20(19)27)23-24(28)30-14-22(31-23)15-7-9-34-10-8-15/h2-6,11-12,14-15,21,29H,7-10,13H2,1H3,(H2,28,30)(H,32,33)/t21-/m1/s1.
What are the key properties of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide has a molecular weight of 483.98 g/mol, XLogP of 4.10, 7 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-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).