5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

C27H33FN8O6 — CID 22969795

IUPAC5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CN1CCN(c2ccccc2F)CC1)n1ccnc(NCc2nonc2C)c1=O
InChIInChI=1S/C27H33FN8O6/c1-3-21(36-9-8-29-25(27(36)41)30-15-20-17(2)32-42-33-20)26(40)31-19(14-24(38)39)23(37)16-34-10-12-35(13-11-34)22-7-5-4-6-18(22)28/h4-9,19,21H,3,10-16H2,1-2H3,(H,29,30)(H,31,40)(H,38,39)
InChIKeyWYRFGZGNBOHXCU-UHFFFAOYSA-N
MW584.61 g/mol
LogP0.99
Rot. Bonds13

About 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (PubChem CID 22969795) has the molecular formula C27H33FN8O6 and a molecular weight of 584.61 g/mol. Its IUPAC name is 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
PubChem CID22969795
Molecular FormulaC27H33FN8O6
Molecular Weight584.61 g/mol
Exact Mass584.25
IUPAC Name5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CN1CCN(c2ccccc2F)CC1)n1ccnc(NCc2nonc2C)c1=O
InChIInChI=1S/C27H33FN8O6/c1-3-21(36-9-8-29-25(27(36)41)30-15-20-17(2)32-42-33-20)26(40)31-19(14-24(38)39)23(37)16-34-10-12-35(13-11-34)22-7-5-4-6-18(22)28/h4-9,19,21H,3,10-16H2,1-2H3,(H,29,30)(H,31,40)(H,38,39)
InChIKeyWYRFGZGNBOHXCU-UHFFFAOYSA-N
XLogP0.99
TPSA175.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The IUPAC name of 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (CID 22969795) is 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is CCC(C(=O)NC(CC(=O)O)C(=O)CN1CCN(c2ccccc2F)CC1)n1ccnc(NCc2nonc2C)c1=O.
What is the InChIKey of 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The InChIKey is WYRFGZGNBOHXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O6/c1-3-21(36-9-8-29-25(27(36)41)30-15-20-17(2)32-42-33-20)26(40)31-19(14-24(38)39)23(37)16-34-10-12-35(13-11-34)22-7-5-4-6-18(22)28/h4-9,19,21H,3,10-16H2,1-2H3,(H,29,30)(H,31,40)(H,38,39).
What are the key properties of 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid has a molecular weight of 584.61 g/mol, XLogP of 0.99, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 22969795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).