1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine

C28H28FN3O — CID 142931872

IUPAC1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(C2=CCC(NCc3ccc(-c4ccc(C5=CC=C=C=C5)c(F)c4)o3)C=C2)C1
InChIInChI=1S/C28H28FN3O/c1-30-23-15-16-32(19-23)24-10-8-22(9-11-24)31-18-25-12-14-28(33-25)21-7-13-26(27(29)17-21)20-5-3-2-4-6-20/h3,5-8,10-14,17,22-23,30-31H,9,15-16,18-19H2,1H3
InChIKeyKAOWJBQDVFPGGR-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.94
Rot. Bonds7

About 1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine

1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine (PubChem CID 142931872) has the molecular formula C28H28FN3O and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine
PubChem CID142931872
Molecular FormulaC28H28FN3O
Molecular Weight441.55 g/mol
Exact Mass441.22
IUPAC Name1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(C2=CCC(NCc3ccc(-c4ccc(C5=CC=C=C=C5)c(F)c4)o3)C=C2)C1
InChIInChI=1S/C28H28FN3O/c1-30-23-15-16-32(19-23)24-10-8-22(9-11-24)31-18-25-12-14-28(33-25)21-7-13-26(27(29)17-21)20-5-3-2-4-6-20/h3,5-8,10-14,17,22-23,30-31H,9,15-16,18-19H2,1H3
InChIKeyKAOWJBQDVFPGGR-UHFFFAOYSA-N
XLogP4.94
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine?
The IUPAC name of 1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine (CID 142931872) is 1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for 1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine is CNC1CCN(C2=CCC(NCc3ccc(-c4ccc(C5=CC=C=C=C5)c(F)c4)o3)C=C2)C1.
What is the InChIKey of 1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine?
The InChIKey is KAOWJBQDVFPGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O/c1-30-23-15-16-32(19-23)24-10-8-22(9-11-24)31-18-25-12-14-28(33-25)21-7-13-26(27(29)17-21)20-5-3-2-4-6-20/h3,5-8,10-14,17,22-23,30-31H,9,15-16,18-19H2,1H3.
What are the key properties of 1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine?
1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine has a molecular weight of 441.55 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 142931872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).