4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline

C24H21FN4O — CID 69085248

IUPAC4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline
SMILESCc1ccccc1N(C)CC#Cc1c[nH]c2nccc(Oc3ccc(N)cc3F)c12
InChIInChI=1S/C24H21FN4O/c1-16-6-3-4-8-20(16)29(2)13-5-7-17-15-28-24-23(17)22(11-12-27-24)30-21-10-9-18(26)14-19(21)25/h3-4,6,8-12,14-15H,13,26H2,1-2H3,(H,27,28)
InChIKeyFPZVOMHMZPLDTP-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.87
Rot. Bonds4

About 4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline

4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline (PubChem CID 69085248) has the molecular formula C24H21FN4O and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline.

Molecular Properties

Compound Name4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline
PubChem CID69085248
Molecular FormulaC24H21FN4O
Molecular Weight400.46 g/mol
Exact Mass400.17
IUPAC Name4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline
SMILESCc1ccccc1N(C)CC#Cc1c[nH]c2nccc(Oc3ccc(N)cc3F)c12
InChIInChI=1S/C24H21FN4O/c1-16-6-3-4-8-20(16)29(2)13-5-7-17-15-28-24-23(17)22(11-12-27-24)30-21-10-9-18(26)14-19(21)25/h3-4,6,8-12,14-15H,13,26H2,1-2H3,(H,27,28)
InChIKeyFPZVOMHMZPLDTP-UHFFFAOYSA-N
XLogP4.87
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-N4-[3,5-difluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,4-pyrimidinediamine
CID 11524200
Nps-1034
CID 46194178
4-((2-((4-Cyanophenyl)amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 57693582
Ttbk1-IN-2
CID 162679313
2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
CID 11560856
1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081761
Meriolin 5
CID 23727982
Rwj-68354
CID 9819053
Type II inhibitor, 5
CID 16061468
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081760
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(3-methylbutyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081766
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-phenyl-1,2-dihydropyridine-3-carboxamide
CID 21081770

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline?
The IUPAC name of 4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline (CID 69085248) is 4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline.
What is the SMILES notation for 4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline?
The canonical SMILES for 4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline is Cc1ccccc1N(C)CC#Cc1c[nH]c2nccc(Oc3ccc(N)cc3F)c12.
What is the InChIKey of 4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline?
The InChIKey is FPZVOMHMZPLDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O/c1-16-6-3-4-8-20(16)29(2)13-5-7-17-15-28-24-23(17)22(11-12-27-24)30-21-10-9-18(26)14-19(21)25/h3-4,6,8-12,14-15H,13,26H2,1-2H3,(H,27,28).
What are the key properties of 4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline?
4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline has a molecular weight of 400.46 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(N,2-dimethylanilino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluoroaniline is sourced from PubChem (CID 69085248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).