[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate

C31H22F2N4O2 — CID 90690719

IUPAC[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)c(F)c1)OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(-c2ccc[nH]2)c1
InChIInChI=1S/C31H22F2N4O2/c32-25-12-11-21(17-26(25)33)36-31(38)39-18-19-14-20(27-10-5-13-34-27)16-22(15-19)35-30-23-6-1-3-8-28(23)37-29-9-4-2-7-24(29)30/h1-17,34H,18H2,(H,35,37)(H,36,38)
InChIKeyWIWBEHGVSNAVSB-UHFFFAOYSA-N
MW520.54 g/mol
LogP8.15
Rot. Bonds6

About [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate

[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate (PubChem CID 90690719) has the molecular formula C31H22F2N4O2 and a molecular weight of 520.54 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate
PubChem CID90690719
Molecular FormulaC31H22F2N4O2
Molecular Weight520.54 g/mol
Exact Mass520.17
IUPAC Name[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)c(F)c1)OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(-c2ccc[nH]2)c1
InChIInChI=1S/C31H22F2N4O2/c32-25-12-11-21(17-26(25)33)36-31(38)39-18-19-14-20(27-10-5-13-34-27)16-22(15-19)35-30-23-6-1-3-8-28(23)37-29-9-4-2-7-24(29)30/h1-17,34H,18H2,(H,35,37)(H,36,38)
InChIKeyWIWBEHGVSNAVSB-UHFFFAOYSA-N
XLogP8.15
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 58.15
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-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-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-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate?
The IUPAC name of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate (CID 90690719) is [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate is O=C(Nc1ccc(F)c(F)c1)OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(-c2ccc[nH]2)c1.
What is the InChIKey of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate?
The InChIKey is WIWBEHGVSNAVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O2/c32-25-12-11-21(17-26(25)33)36-31(38)39-18-19-14-20(27-10-5-13-34-27)16-22(15-19)35-30-23-6-1-3-8-28(23)37-29-9-4-2-7-24(29)30/h1-17,34H,18H2,(H,35,37)(H,36,38).
What are the key properties of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate?
[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate has a molecular weight of 520.54 g/mol, XLogP of 8.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4-difluorophenyl)carbamate is sourced from PubChem (CID 90690719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).