(2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide

C34H32FN5O4 — CID 58581566

IUPAC(2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)Nc1ncc(-c2cccc(C#N)c2)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCOCC3)c2)c1=O
InChIInChI=1S/C34H32FN5O4/c1-3-22(2)33(42)38-32-34(43)40(30(20-37-32)26-6-4-5-23(15-26)19-36)21-24-16-27(31(41)25-7-9-28(35)10-8-25)18-29(17-24)39-11-13-44-14-12-39/h4-10,15-18,20,22H,3,11-14,21H2,1-2H3,(H,37,38,42)/t22-/m1/s1
InChIKeyZERNHWUTKXXPGL-JOCHJYFZSA-N
MW593.66 g/mol
LogP5.02
Rot. Bonds9

About (2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide

(2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide (PubChem CID 58581566) has the molecular formula C34H32FN5O4 and a molecular weight of 593.66 g/mol. Its IUPAC name is (2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide
PubChem CID58581566
Molecular FormulaC34H32FN5O4
Molecular Weight593.66 g/mol
Exact Mass593.24
IUPAC Name(2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)Nc1ncc(-c2cccc(C#N)c2)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCOCC3)c2)c1=O
InChIInChI=1S/C34H32FN5O4/c1-3-22(2)33(42)38-32-34(43)40(30(20-37-32)26-6-4-5-23(15-26)19-36)21-24-16-27(31(41)25-7-9-28(35)10-8-25)18-29(17-24)39-11-13-44-14-12-39/h4-10,15-18,20,22H,3,11-14,21H2,1-2H3,(H,37,38,42)/t22-/m1/s1
InChIKeyZERNHWUTKXXPGL-JOCHJYFZSA-N
XLogP5.02
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide (CID 58581566) is (2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)Nc1ncc(-c2cccc(C#N)c2)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCOCC3)c2)c1=O.
What is the InChIKey of (2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide?
The InChIKey is ZERNHWUTKXXPGL-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H32FN5O4/c1-3-22(2)33(42)38-32-34(43)40(30(20-37-32)26-6-4-5-23(15-26)19-36)21-24-16-27(31(41)25-7-9-28(35)10-8-25)18-29(17-24)39-11-13-44-14-12-39/h4-10,15-18,20,22H,3,11-14,21H2,1-2H3,(H,37,38,42)/t22-/m1/s1.
What are the key properties of (2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide?
(2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide has a molecular weight of 593.66 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(3-cyanophenyl)-4-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-3-oxopyrazin-2-yl]-2-methylbutanamide is sourced from PubChem (CID 58581566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).