[3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate

C32H24F2N4O2 — CID 91049211

IUPAC[3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate
SMILESCc1ccc2nc3ccccc3c(Nc3cc(COC(=O)Nc4cc(F)cc(F)c4)cc(-c4ccc[nH]4)c3)c2c1
InChIInChI=1S/C32H24F2N4O2/c1-19-8-9-30-27(11-19)31(26-5-2-3-6-29(26)38-30)36-24-13-20(12-21(14-24)28-7-4-10-35-28)18-40-32(39)37-25-16-22(33)15-23(34)17-25/h2-17,35H,18H2,1H3,(H,36,38)(H,37,39)
InChIKeyHSLFEGAGIGYKEM-UHFFFAOYSA-N
MW534.57 g/mol
LogP8.46
Rot. Bonds6

About [3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate

[3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate (PubChem CID 91049211) has the molecular formula C32H24F2N4O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is [3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate.

Molecular Properties

Compound Name[3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate
PubChem CID91049211
Molecular FormulaC32H24F2N4O2
Molecular Weight534.57 g/mol
Exact Mass534.19
IUPAC Name[3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate
SMILESCc1ccc2nc3ccccc3c(Nc3cc(COC(=O)Nc4cc(F)cc(F)c4)cc(-c4ccc[nH]4)c3)c2c1
InChIInChI=1S/C32H24F2N4O2/c1-19-8-9-30-27(11-19)31(26-5-2-3-6-29(26)38-30)36-24-13-20(12-21(14-24)28-7-4-10-35-28)18-40-32(39)37-25-16-22(33)15-23(34)17-25/h2-17,35H,18H2,1H3,(H,36,38)(H,37,39)
InChIKeyHSLFEGAGIGYKEM-UHFFFAOYSA-N
XLogP8.46
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 58.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate?
The IUPAC name of [3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate (CID 91049211) is [3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate.
What is the SMILES notation for [3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate?
The canonical SMILES for [3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate is Cc1ccc2nc3ccccc3c(Nc3cc(COC(=O)Nc4cc(F)cc(F)c4)cc(-c4ccc[nH]4)c3)c2c1.
What is the InChIKey of [3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate?
The InChIKey is HSLFEGAGIGYKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N4O2/c1-19-8-9-30-27(11-19)31(26-5-2-3-6-29(26)38-30)36-24-13-20(12-21(14-24)28-7-4-10-35-28)18-40-32(39)37-25-16-22(33)15-23(34)17-25/h2-17,35H,18H2,1H3,(H,36,38)(H,37,39).
What are the key properties of [3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate?
[3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate has a molecular weight of 534.57 g/mol, XLogP of 8.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate is sourced from PubChem (CID 91049211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).