4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide

C25H26ClFN4O5S — CID 129292544

IUPAC4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCS(=O)(=O)c1cc(Cl)cc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1
InChIInChI=1S/C25H26ClFN4O5S/c1-37(34,35)18-9-16(8-17(26)11-18)22(13-32)31-25(33)19-3-2-15(10-20(19)27)23-24(28)29-12-21(30-23)14-4-6-36-7-5-14/h2-3,8-12,14,22,32H,4-7,13H2,1H3,(H2,28,29)(H,31,33)/t22-/m1/s1
InChIKeyILUWVVADGAIHCE-JOCHJYFZSA-N
MW549.02 g/mol
LogP3.28
Rot. Bonds7

About 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 129292544) has the molecular formula C25H26ClFN4O5S and a molecular weight of 549.02 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID129292544
Molecular FormulaC25H26ClFN4O5S
Molecular Weight549.02 g/mol
Exact Mass548.13
IUPAC Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCS(=O)(=O)c1cc(Cl)cc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1
InChIInChI=1S/C25H26ClFN4O5S/c1-37(34,35)18-9-16(8-17(26)11-18)22(13-32)31-25(33)19-3-2-15(10-20(19)27)23-24(28)29-12-21(30-23)14-4-6-36-7-5-14/h2-3,8-12,14,22,32H,4-7,13H2,1H3,(H2,28,29)(H,31,33)/t22-/m1/s1
InChIKeyILUWVVADGAIHCE-JOCHJYFZSA-N
XLogP3.28
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.02
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045257
4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045258
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
CID 118045307
4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045331
4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045351
4-[3-amino-6-(cyclohexen-1-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045467
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
CID 118045472
(S)-4-(3-amino-6-(tetrahydro-2H-pyran-4-yl)pyrazin-2-yl)-N-(1-(3-chlorophenyl)-2-(methylamino)ethyl)-2-fluorobenzamide
CID 118045495
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118045505
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
CID 118045564
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045612
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide
CID 118045629

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 129292544) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide is CS(=O)(=O)c1cc(Cl)cc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1.
What is the InChIKey of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is ILUWVVADGAIHCE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26ClFN4O5S/c1-37(34,35)18-9-16(8-17(26)11-18)22(13-32)31-25(33)19-3-2-15(10-20(19)27)23-24(28)29-12-21(30-23)14-4-6-36-7-5-14/h2-3,8-12,14,22,32H,4-7,13H2,1H3,(H2,28,29)(H,31,33)/t22-/m1/s1.
What are the key properties of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 549.02 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-chloro-5-methylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 129292544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).