[[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite

C27H30FN5O4S — CID 178055780

IUPAC[[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite
SMILESCN(SF)C(=O)CCC(C=O)N(C)Cc1c(C#CC2CCN(c3cnc(C=O)cn3)CC2)cccc1C=O
InChIInChI=1S/C27H30FN5O4S/c1-31(24(19-36)8-9-27(37)32(2)38-28)16-25-21(4-3-5-22(25)17-34)7-6-20-10-12-33(13-11-20)26-15-29-23(18-35)14-30-26/h3-5,14-15,17-20,24H,8-13,16H2,1-2H3
InChIKeyJDAVRWJMEVRKMP-UHFFFAOYSA-N
MW539.63 g/mol
LogP3.14
Rot. Bonds11

About [[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite

[[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite (PubChem CID 178055780) has the molecular formula C27H30FN5O4S and a molecular weight of 539.63 g/mol. Its IUPAC name is [[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite.

Molecular Properties

Compound Name[[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite
PubChem CID178055780
Molecular FormulaC27H30FN5O4S
Molecular Weight539.63 g/mol
Exact Mass539.20
IUPAC Name[[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite
SMILESCN(SF)C(=O)CCC(C=O)N(C)Cc1c(C#CC2CCN(c3cnc(C=O)cn3)CC2)cccc1C=O
InChIInChI=1S/C27H30FN5O4S/c1-31(24(19-36)8-9-27(37)32(2)38-28)16-25-21(4-3-5-22(25)17-34)7-6-20-10-12-33(13-11-20)26-15-29-23(18-35)14-30-26/h3-5,14-15,17-20,24H,8-13,16H2,1-2H3
InChIKeyJDAVRWJMEVRKMP-UHFFFAOYSA-N
XLogP3.14
TPSA103.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite?
The IUPAC name of [[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite (CID 178055780) is [[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite.
What is the SMILES notation for [[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite?
The canonical SMILES for [[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite is CN(SF)C(=O)CCC(C=O)N(C)Cc1c(C#CC2CCN(c3cnc(C=O)cn3)CC2)cccc1C=O.
What is the InChIKey of [[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite?
The InChIKey is JDAVRWJMEVRKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4S/c1-31(24(19-36)8-9-27(37)32(2)38-28)16-25-21(4-3-5-22(25)17-34)7-6-20-10-12-33(13-11-20)26-15-29-23(18-35)14-30-26/h3-5,14-15,17-20,24H,8-13,16H2,1-2H3.
What are the key properties of [[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite?
[[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite has a molecular weight of 539.63 g/mol, XLogP of 3.14, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite is sourced from PubChem (CID 178055780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).