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

C31H22F2N4O2 — CID 91512216

IUPAC[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2,5-difluorophenyl)carbamate
SMILESO=C(Nc1cc(F)ccc1F)OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(-c2ccc[nH]2)c1
InChIInChI=1S/C31H22F2N4O2/c32-21-11-12-25(33)29(17-21)37-31(38)39-18-19-14-20(26-10-5-13-34-26)16-22(15-19)35-30-23-6-1-3-8-27(23)36-28-9-4-2-7-24(28)30/h1-17,34H,18H2,(H,35,36)(H,37,38)
InChIKeyCAYYRLOGAYSZAI-UHFFFAOYSA-N
MW520.54 g/mol
LogP8.15
Rot. Bonds6

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

[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2,5-difluorophenyl)carbamate (PubChem CID 91512216) 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-(2,5-difluorophenyl)carbamate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2,5-difluorophenyl)carbamate
PubChem CID91512216
Molecular FormulaC31H22F2N4O2
Molecular Weight520.54 g/mol
Exact Mass520.17
IUPAC Name[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2,5-difluorophenyl)carbamate
SMILESO=C(Nc1cc(F)ccc1F)OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(-c2ccc[nH]2)c1
InChIInChI=1S/C31H22F2N4O2/c32-21-11-12-25(33)29(17-21)37-31(38)39-18-19-14-20(26-10-5-13-34-26)16-22(15-19)35-30-23-6-1-3-8-27(23)36-28-9-4-2-7-24(28)30/h1-17,34H,18H2,(H,35,36)(H,37,38)
InChIKeyCAYYRLOGAYSZAI-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'}

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Related Compounds

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methyl (R)-3-(4-(((R)-1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)-3-methoxypyrrolidine-1-carboxylate
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[3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate
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CID 182222
benzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
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[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate
CID 22927133
[3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate
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[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3-fluorophenyl)carbamate
CID 22927139
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate
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[3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2,5-difluorophenyl)carbamate?
The IUPAC name of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2,5-difluorophenyl)carbamate (CID 91512216) is [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2,5-difluorophenyl)carbamate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2,5-difluorophenyl)carbamate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2,5-difluorophenyl)carbamate is O=C(Nc1cc(F)ccc1F)OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(-c2ccc[nH]2)c1.
What is the InChIKey of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2,5-difluorophenyl)carbamate?
The InChIKey is CAYYRLOGAYSZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O2/c32-21-11-12-25(33)29(17-21)37-31(38)39-18-19-14-20(26-10-5-13-34-26)16-22(15-19)35-30-23-6-1-3-8-27(23)36-28-9-4-2-7-24(28)30/h1-17,34H,18H2,(H,35,36)(H,37,38).
What are the key properties of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2,5-difluorophenyl)carbamate?
[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2,5-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-(2,5-difluorophenyl)carbamate is sourced from PubChem (CID 91512216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).