4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide

C26H27F3N4O3 — CID 118045421

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CF)c2)c(F)c1
InChIInChI=1S/C26H27F3N4O3/c27-11-14-7-17(9-18(28)8-14)23(13-34)33-26(36)20-6-3-16(10-21(20)29)24-25(30)31-12-22(32-24)15-1-4-19(35)5-2-15/h3,6-10,12,15,19,23,34-35H,1-2,4-5,11,13H2,(H2,30,31)(H,33,36)/t15?,19?,23-/m1/s1
InChIKeyYEAZJVURSRQYEU-LHMWJSETSA-N
MW500.52 g/mol
LogP3.96
Rot. Bonds7

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide (PubChem CID 118045421) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
PubChem CID118045421
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CF)c2)c(F)c1
InChIInChI=1S/C26H27F3N4O3/c27-11-14-7-17(9-18(28)8-14)23(13-34)33-26(36)20-6-3-16(10-21(20)29)24-25(30)31-12-22(32-24)15-1-4-19(35)5-2-15/h3,6-10,12,15,19,23,34-35H,1-2,4-5,11,13H2,(H2,30,31)(H,33,36)/t15?,19?,23-/m1/s1
InChIKeyYEAZJVURSRQYEU-LHMWJSETSA-N
XLogP3.96
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide (CID 118045421) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide is Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CF)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?
The InChIKey is YEAZJVURSRQYEU-LHMWJSETSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c27-11-14-7-17(9-18(28)8-14)23(13-34)33-26(36)20-6-3-16(10-21(20)29)24-25(30)31-12-22(32-24)15-1-4-19(35)5-2-15/h3,6-10,12,15,19,23,34-35H,1-2,4-5,11,13H2,(H2,30,31)(H,33,36)/t15?,19?,23-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide has a molecular weight of 500.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118045421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).