N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C28H24FN3O — CID 59765094

IUPACN-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESFc1cccc(Nc2ccnc3[nH]c(-c4cccc(OCCCc5ccccc5)c4)cc23)c1
InChIInChI=1S/C28H24FN3O/c29-22-11-5-12-23(18-22)31-26-14-15-30-28-25(26)19-27(32-28)21-10-4-13-24(17-21)33-16-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-15,17-19H,6,9,16H2,(H2,30,31,32)
InChIKeyXGXKKWFAGAQNHK-UHFFFAOYSA-N
MW437.52 g/mol
LogP7.12
Rot. Bonds8

About N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 59765094) has the molecular formula C28H24FN3O and a molecular weight of 437.52 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID59765094
Molecular FormulaC28H24FN3O
Molecular Weight437.52 g/mol
Exact Mass437.19
IUPAC NameN-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESFc1cccc(Nc2ccnc3[nH]c(-c4cccc(OCCCc5ccccc5)c4)cc23)c1
InChIInChI=1S/C28H24FN3O/c29-22-11-5-12-23(18-22)31-26-14-15-30-28-25(26)19-27(32-28)21-10-4-13-24(17-21)33-16-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-15,17-19H,6,9,16H2,(H2,30,31,32)
InChIKeyXGXKKWFAGAQNHK-UHFFFAOYSA-N
XLogP7.12
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Zotiraciclib
CID 16739650
4-((2-((4-Cyanophenyl)amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 57693582
7-(3-(azetidin-1-yl)cyclobutyl)-5-(3-(benzyloxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 45270897
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
Meriolin 3
CID 23727981
Meriolin 5
CID 23727982
N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538789

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 59765094) is N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is Fc1cccc(Nc2ccnc3[nH]c(-c4cccc(OCCCc5ccccc5)c4)cc23)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is XGXKKWFAGAQNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O/c29-22-11-5-12-23(18-22)31-26-14-15-30-28-25(26)19-27(32-28)21-10-4-13-24(17-21)33-16-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-15,17-19H,6,9,16H2,(H2,30,31,32).
What are the key properties of N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 437.52 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 59765094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).