4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C21H12ClFN4O2 — CID 155366973

IUPAC4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccc(F)cc4)cc3Cl)c2c1N
InChIInChI=1S/C21H12ClFN4O2/c22-17-7-14(29-13-3-1-12(23)2-4-13)5-6-15(17)20(28)16-10-27-21-18(16)19(25)11(8-24)9-26-21/h1-7,9-10H,(H3,25,26,27)
InChIKeySJIJIEDKQVXTEU-UHFFFAOYSA-N
MW406.80 g/mol
LogP4.83
Rot. Bonds4

About 4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 155366973) has the molecular formula C21H12ClFN4O2 and a molecular weight of 406.80 g/mol. Its IUPAC name is 4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID155366973
Molecular FormulaC21H12ClFN4O2
Molecular Weight406.80 g/mol
Exact Mass406.06
IUPAC Name4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccc(F)cc4)cc3Cl)c2c1N
InChIInChI=1S/C21H12ClFN4O2/c22-17-7-14(29-13-3-1-12(23)2-4-13)5-6-15(17)20(28)16-10-27-21-18(16)19(25)11(8-24)9-26-21/h1-7,9-10H,(H3,25,26,27)
InChIKeySJIJIEDKQVXTEU-UHFFFAOYSA-N
XLogP4.83
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 155366973) is 4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccc(F)cc4)cc3Cl)c2c1N.
What is the InChIKey of 4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is SJIJIEDKQVXTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN4O2/c22-17-7-14(29-13-3-1-12(23)2-4-13)5-6-15(17)20(28)16-10-27-21-18(16)19(25)11(8-24)9-26-21/h1-7,9-10H,(H3,25,26,27).
What are the key properties of 4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 406.80 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 155366973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).