4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

C24H22FN5O3 — CID 118045867

IUPAC4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCc1noc(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1
InChIInChI=1S/C24H22FN5O3/c1-13-21(14(2)33-30-13)19-11-27-23(26)22(28-19)16-8-9-17(18(25)10-16)24(32)29-20(12-31)15-6-4-3-5-7-15/h3-11,20,31H,12H2,1-2H3,(H2,26,27)(H,29,32)/t20-/m1/s1
InChIKeyZVBWUBMTIKTEAS-HXUWFJFHSA-N
MW447.47 g/mol
LogP3.60
Rot. Bonds6

About 4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118045867) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID118045867
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCc1noc(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1
InChIInChI=1S/C24H22FN5O3/c1-13-21(14(2)33-30-13)19-11-27-23(26)22(28-19)16-8-9-17(18(25)10-16)24(32)29-20(12-31)15-6-4-3-5-7-15/h3-11,20,31H,12H2,1-2H3,(H2,26,27)(H,29,32)/t20-/m1/s1
InChIKeyZVBWUBMTIKTEAS-HXUWFJFHSA-N
XLogP3.60
TPSA127.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118045867) is 4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is Cc1noc(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1.
What is the InChIKey of 4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is ZVBWUBMTIKTEAS-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-13-21(14(2)33-30-13)19-11-27-23(26)22(28-19)16-8-9-17(18(25)10-16)24(32)29-20(12-31)15-6-4-3-5-7-15/h3-11,20,31H,12H2,1-2H3,(H2,26,27)(H,29,32)/t20-/m1/s1.
What are the key properties of 4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 447.47 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118045867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).