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

C22H16F2N4O3 — CID 44586566

IUPACN-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)Nc1ccc(F)cc1
InChIInChI=1S/C22H16F2N4O3/c23-13-1-3-14(4-2-13)27-20(29)12-21(30)28-15-5-6-19(17(24)11-15)31-18-8-10-26-22-16(18)7-9-25-22/h1-11H,12H2,(H,25,26)(H,27,29)(H,28,30)
InChIKeyPLLLNZXGUXHIHY-UHFFFAOYSA-N
MW422.39 g/mol
LogP4.60
Rot. Bonds6

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

N-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide (PubChem CID 44586566) has the molecular formula C22H16F2N4O3 and a molecular weight of 422.39 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide
PubChem CID44586566
Molecular FormulaC22H16F2N4O3
Molecular Weight422.39 g/mol
Exact Mass422.12
IUPAC NameN-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)Nc1ccc(F)cc1
InChIInChI=1S/C22H16F2N4O3/c23-13-1-3-14(4-2-13)27-20(29)12-21(30)28-15-5-6-19(17(24)11-15)31-18-8-10-26-22-16(18)7-9-25-22/h1-11H,12H2,(H,25,26)(H,27,29)(H,28,30)
InChIKeyPLLLNZXGUXHIHY-UHFFFAOYSA-N
XLogP4.60
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide?
The IUPAC name of N-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide (CID 44586566) is N-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide.
What is the SMILES notation for N-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide?
The canonical SMILES for N-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide is O=C(CC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide?
The InChIKey is PLLLNZXGUXHIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O3/c23-13-1-3-14(4-2-13)27-20(29)12-21(30)28-15-5-6-19(17(24)11-15)31-18-8-10-26-22-16(18)7-9-25-22/h1-11H,12H2,(H,25,26)(H,27,29)(H,28,30).
What are the key properties of N-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide?
N-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide has a molecular weight of 422.39 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide is sourced from PubChem (CID 44586566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).