4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide

C25H26F2N4O3 — CID 118046529

IUPAC4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
SMILESNc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(CF)c2)c(F)c1
InChIInChI=1S/C25H26F2N4O3/c26-12-15-2-1-3-17(10-15)22(14-32)31-25(33)19-5-4-18(11-20(19)27)23-24(28)29-13-21(30-23)16-6-8-34-9-7-16/h1-5,10-11,13,16,22,32H,6-9,12,14H2,(H2,28,29)(H,31,33)/t22-/m1/s1
InChIKeyTZISAWFKPBMJFJ-JOCHJYFZSA-N
MW468.50 g/mol
LogP3.69
Rot. Bonds7

About 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide (PubChem CID 118046529) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
PubChem CID118046529
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
SMILESNc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(CF)c2)c(F)c1
InChIInChI=1S/C25H26F2N4O3/c26-12-15-2-1-3-17(10-15)22(14-32)31-25(33)19-5-4-18(11-20(19)27)23-24(28)29-13-21(30-23)16-6-8-34-9-7-16/h1-5,10-11,13,16,22,32H,6-9,12,14H2,(H2,28,29)(H,31,33)/t22-/m1/s1
InChIKeyTZISAWFKPBMJFJ-JOCHJYFZSA-N
XLogP3.69
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide (CID 118046529) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide is Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(CF)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?
The InChIKey is TZISAWFKPBMJFJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c26-12-15-2-1-3-17(10-15)22(14-32)31-25(33)19-5-4-18(11-20(19)27)23-24(28)29-13-21(30-23)16-6-8-34-9-7-16/h1-5,10-11,13,16,22,32H,6-9,12,14H2,(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]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide has a molecular weight of 468.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118046529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).