8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione

C41H42F3N7O5 — CID 155582718

IUPAC8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione
SMILESO=C1NC(=O)c2c(Oc3cccc(CCCOCCCN4CCN(Cc5ccc(-c6c[nH]c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)c3)cccc2C1=O
InChIInChI=1S/C41H42F3N7O5/c42-41(43,44)14-15-45-40-47-25-33-32(24-46-37(33)48-40)29-12-10-28(11-13-29)26-51-19-17-50(18-20-51)16-4-22-55-21-3-6-27-5-1-7-30(23-27)56-34-9-2-8-31-35(34)38(53)49-39(54)36(31)52/h1-2,5,7-13,23-25H,3-4,6,14-22,26H2,(H,49,53,54)(H2,45,46,47,48)
InChIKeyFQCFXAWYYYRXDW-UHFFFAOYSA-N
MW769.83 g/mol
LogP6.39
Rot. Bonds16

About 8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione

8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione (PubChem CID 155582718) has the molecular formula C41H42F3N7O5 and a molecular weight of 769.83 g/mol. Its IUPAC name is 8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione.

Molecular Properties

Compound Name8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione
PubChem CID155582718
Molecular FormulaC41H42F3N7O5
Molecular Weight769.83 g/mol
Exact Mass769.32
IUPAC Name8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione
SMILESO=C1NC(=O)c2c(Oc3cccc(CCCOCCCN4CCN(Cc5ccc(-c6c[nH]c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)c3)cccc2C1=O
InChIInChI=1S/C41H42F3N7O5/c42-41(43,44)14-15-45-40-47-25-33-32(24-46-37(33)48-40)29-12-10-28(11-13-29)26-51-19-17-50(18-20-51)16-4-22-55-21-3-6-27-5-1-7-30(23-27)56-34-9-2-8-31-35(34)38(53)49-39(54)36(31)52/h1-2,5,7-13,23-25H,3-4,6,14-22,26H2,(H,49,53,54)(H2,45,46,47,48)
InChIKeyFQCFXAWYYYRXDW-UHFFFAOYSA-N
XLogP6.39
TPSA141.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.83
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione?
The IUPAC name of 8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione (CID 155582718) is 8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione.
What is the SMILES notation for 8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione?
The canonical SMILES for 8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione is O=C1NC(=O)c2c(Oc3cccc(CCCOCCCN4CCN(Cc5ccc(-c6c[nH]c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)c3)cccc2C1=O.
What is the InChIKey of 8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione?
The InChIKey is FQCFXAWYYYRXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F3N7O5/c42-41(43,44)14-15-45-40-47-25-33-32(24-46-37(33)48-40)29-12-10-28(11-13-29)26-51-19-17-50(18-20-51)16-4-22-55-21-3-6-27-5-1-7-30(23-27)56-34-9-2-8-31-35(34)38(53)49-39(54)36(31)52/h1-2,5,7-13,23-25H,3-4,6,14-22,26H2,(H,49,53,54)(H2,45,46,47,48).
What are the key properties of 8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione?
8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione has a molecular weight of 769.83 g/mol, XLogP of 6.39, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione is sourced from PubChem (CID 155582718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).