5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde

C23H18FN3O2 — CID 144842293

IUPAC5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde
SMILESCc1ccc(F)c(Nc2ccc(Oc3ccnc(-c4cc(C=O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C23H18FN3O2/c1-15-2-7-20(24)21(10-15)27-17-3-5-18(6-4-17)29-19-8-9-25-23(12-19)22-11-16(14-28)13-26-22/h2-14,26-27H,1H3
InChIKeyLHEZNIOABNFPHK-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.87
Rot. Bonds6

About 5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde

5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde (PubChem CID 144842293) has the molecular formula C23H18FN3O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde
PubChem CID144842293
Molecular FormulaC23H18FN3O2
Molecular Weight387.41 g/mol
Exact Mass387.14
IUPAC Name5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde
SMILESCc1ccc(F)c(Nc2ccc(Oc3ccnc(-c4cc(C=O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C23H18FN3O2/c1-15-2-7-20(24)21(10-15)27-17-3-5-18(6-4-17)29-19-8-9-25-23(12-19)22-11-16(14-28)13-26-22/h2-14,26-27H,1H3
InChIKeyLHEZNIOABNFPHK-UHFFFAOYSA-N
XLogP5.87
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-[[2-(4-methyl-1H-pyrrol-2-yl)-4-pyridinyl]oxy]benzaldehyde
CID 144842311
5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrrole-3-carboxamide
CID 51001039
4-[4-[[2-(2-fluoro-5-methylanilino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743714
dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate
CID 123615696
2-fluoro-N-(4-fluorophenyl)-5-methylaniline
CID 56637557
2-(2-methoxyethoxy)ethyl 5-[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate;molecular hydrogen
CID 159013477
5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxobutyl)-1H-pyrrole-3-carboxamide
CID 158489495
1-[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 51000883
methyl (2R,4S)-1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71293522
N-hydroxy-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 58167821
ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate
CID 58167814
N-[4-(difluoromethoxy)phenyl]-2-fluoro-5-methylaniline
CID 56636646

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde?
The IUPAC name of 5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde (CID 144842293) is 5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde is Cc1ccc(F)c(Nc2ccc(Oc3ccnc(-c4cc(C=O)c[nH]4)c3)cc2)c1.
What is the InChIKey of 5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde?
The InChIKey is LHEZNIOABNFPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2/c1-15-2-7-20(24)21(10-15)27-17-3-5-18(6-4-17)29-19-8-9-25-23(12-19)22-11-16(14-28)13-26-22/h2-14,26-27H,1H3.
What are the key properties of 5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde?
5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde has a molecular weight of 387.41 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-fluoro-5-methylanilino)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 144842293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).