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

C24H23FN6O2 — CID 118046136

IUPAC4-[3-amino-6-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)cnn1C
InChIInChI=1S/C24H23FN6O2/c1-14-18(11-28-31(14)2)20-12-27-23(26)22(29-20)16-8-9-17(19(25)10-16)24(33)30-21(13-32)15-6-4-3-5-7-15/h3-12,21,32H,13H2,1-2H3,(H2,26,27)(H,30,33)/t21-/m1/s1
InChIKeyVNIHYLYUJSBBEA-OAQYLSRUSA-N
MW446.49 g/mol
LogP3.04
Rot. Bonds6

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

4-[3-amino-6-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118046136) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-[3-amino-6-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID118046136
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name4-[3-amino-6-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)cnn1C
InChIInChI=1S/C24H23FN6O2/c1-14-18(11-28-31(14)2)20-12-27-23(26)22(29-20)16-8-9-17(19(25)10-16)24(33)30-21(13-32)15-6-4-3-5-7-15/h3-12,21,32H,13H2,1-2H3,(H2,26,27)(H,30,33)/t21-/m1/s1
InChIKeyVNIHYLYUJSBBEA-OAQYLSRUSA-N
XLogP3.04
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.04
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-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118046136) is 4-[3-amino-6-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)cnn1C.
What is the InChIKey of 4-[3-amino-6-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is VNIHYLYUJSBBEA-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-14-18(11-28-31(14)2)20-12-27-23(26)22(29-20)16-8-9-17(19(25)10-16)24(33)30-21(13-32)15-6-4-3-5-7-15/h3-12,21,32H,13H2,1-2H3,(H2,26,27)(H,30,33)/t21-/m1/s1.
What are the key properties of 4-[3-amino-6-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[3-amino-6-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 446.49 g/mol, XLogP of 3.04, 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-(1,5-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118046136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).