4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide

C26H28F2N4O3S — CID 118046360

IUPAC4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2nc(C3CCCCC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C26H28F2N4O3S/c1-15(18-10-19(27)13-20(11-18)36(2,34)35)31-26(33)21-9-8-17(12-22(21)28)24-25(29)30-14-23(32-24)16-6-4-3-5-7-16/h8-16H,3-7H2,1-2H3,(H2,29,30)(H,31,33)/t15-/m1/s1
InChIKeyPCXCCVHYKIIJNL-OAHLLOKOSA-N
MW514.60 g/mol
LogP4.95
Rot. Bonds6

About 4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide

4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 118046360) has the molecular formula C26H28F2N4O3S and a molecular weight of 514.60 g/mol. Its IUPAC name is 4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
PubChem CID118046360
Molecular FormulaC26H28F2N4O3S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Name4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2nc(C3CCCCC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C26H28F2N4O3S/c1-15(18-10-19(27)13-20(11-18)36(2,34)35)31-26(33)21-9-8-17(12-22(21)28)24-25(29)30-14-23(32-24)16-6-4-3-5-7-16/h8-16H,3-7H2,1-2H3,(H2,29,30)(H,31,33)/t15-/m1/s1
InChIKeyPCXCCVHYKIIJNL-OAHLLOKOSA-N
XLogP4.95
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.95
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-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The IUPAC name of 4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide (CID 118046360) is 4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The canonical SMILES for 4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(-c2nc(C3CCCCC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1.
What is the InChIKey of 4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The InChIKey is PCXCCVHYKIIJNL-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28F2N4O3S/c1-15(18-10-19(27)13-20(11-18)36(2,34)35)31-26(33)21-9-8-17(12-22(21)28)24-25(29)30-14-23(32-24)16-6-4-3-5-7-16/h8-16H,3-7H2,1-2H3,(H2,29,30)(H,31,33)/t15-/m1/s1.
What are the key properties of 4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 514.60 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 118046360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).