4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide

C29H28F3N5O2 — CID 57386289

IUPAC4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
SMILESCC(Oc1cc(-c2nc(-c3ccc(CN(C)C)cc3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H28F3N5O2/c1-17(21-6-4-5-7-23(21)29(30,31)32)39-25-14-20(12-13-22(25)28(34)38)26-27(33)35-15-24(36-26)19-10-8-18(9-11-19)16-37(2)3/h4-15,17H,16H2,1-3H3,(H2,33,35)(H2,34,38)
InChIKeyGWVVKACJTNKJAO-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.71
Rot. Bonds8

About 4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide

4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide (PubChem CID 57386289) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
PubChem CID57386289
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC Name4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
SMILESCC(Oc1cc(-c2nc(-c3ccc(CN(C)C)cc3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H28F3N5O2/c1-17(21-6-4-5-7-23(21)29(30,31)32)39-25-14-20(12-13-22(25)28(34)38)26-27(33)35-15-24(36-26)19-10-8-18(9-11-19)16-37(2)3/h4-15,17H,16H2,1-3H3,(H2,33,35)(H2,34,38)
InChIKeyGWVVKACJTNKJAO-UHFFFAOYSA-N
XLogP5.71
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The IUPAC name of 4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide (CID 57386289) is 4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide.
What is the SMILES notation for 4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The canonical SMILES for 4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide is CC(Oc1cc(-c2nc(-c3ccc(CN(C)C)cc3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
The InChIKey is GWVVKACJTNKJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-17(21-6-4-5-7-23(21)29(30,31)32)39-25-14-20(12-13-22(25)28(34)38)26-27(33)35-15-24(36-26)19-10-8-18(9-11-19)16-37(2)3/h4-15,17H,16H2,1-3H3,(H2,33,35)(H2,34,38).
What are the key properties of 4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide?
4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide has a molecular weight of 535.57 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide is sourced from PubChem (CID 57386289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).