2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide

C22H17FN4O4 — CID 69203640

IUPAC2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide
SMILESNC(=O)C(C(=O)Nc1ccccc1O)c1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIInChI=1S/C22H17FN4O4/c23-14-11-12(19(20(24)29)22(30)27-15-3-1-2-4-16(15)28)5-6-18(14)31-17-8-10-26-21-13(17)7-9-25-21/h1-11,19,28H,(H2,24,29)(H,25,26)(H,27,30)
InChIKeyCKCGCTHFNOODHO-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.41
Rot. Bonds6

About 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide

2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide (PubChem CID 69203640) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide
PubChem CID69203640
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC Name2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide
SMILESNC(=O)C(C(=O)Nc1ccccc1O)c1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIInChI=1S/C22H17FN4O4/c23-14-11-12(19(20(24)29)22(30)27-15-3-1-2-4-16(15)28)5-6-18(14)31-17-8-10-26-21-13(17)7-9-25-21/h1-11,19,28H,(H2,24,29)(H,25,26)(H,27,30)
InChIKeyCKCGCTHFNOODHO-UHFFFAOYSA-N
XLogP3.41
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide?
The IUPAC name of 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide (CID 69203640) is 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide.
What is the SMILES notation for 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide?
The canonical SMILES for 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide is NC(=O)C(C(=O)Nc1ccccc1O)c1ccc(Oc2ccnc3[nH]ccc23)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide?
The InChIKey is CKCGCTHFNOODHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4/c23-14-11-12(19(20(24)29)22(30)27-15-3-1-2-4-16(15)28)5-6-18(14)31-17-8-10-26-21-13(17)7-9-25-21/h1-11,19,28H,(H2,24,29)(H,25,26)(H,27,30).
What are the key properties of 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide?
2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide has a molecular weight of 420.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide is sourced from PubChem (CID 69203640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).