4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

C26H28FN5O3 — CID 118046610

IUPAC4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1
InChIInChI=1S/C26H28FN5O3/c1-16(34)32-11-5-8-19(14-32)22-13-29-25(28)24(30-22)18-9-10-20(21(27)12-18)26(35)31-23(15-33)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,19,23,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,35)/t19?,23-/m1/s1
InChIKeyQHUSIRBZAPARGD-LEQGEALCSA-N
MW477.54 g/mol
LogP3.05
Rot. Bonds6

About 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118046610) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID118046610
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1
InChIInChI=1S/C26H28FN5O3/c1-16(34)32-11-5-8-19(14-32)22-13-29-25(28)24(30-22)18-9-10-20(21(27)12-18)26(35)31-23(15-33)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,19,23,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,35)/t19?,23-/m1/s1
InChIKeyQHUSIRBZAPARGD-LEQGEALCSA-N
XLogP3.05
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118046610) is 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is CC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1.
What is the InChIKey of 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is QHUSIRBZAPARGD-LEQGEALCSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-16(34)32-11-5-8-19(14-32)22-13-29-25(28)24(30-22)18-9-10-20(21(27)12-18)26(35)31-23(15-33)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,19,23,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,35)/t19?,23-/m1/s1.
What are the key properties of 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 477.54 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-acetylpiperidin-3-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118046610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).