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

C23H18F2N4O3 — CID 69203398

IUPACN'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide
SMILESCc1c(F)cccc1NC(=O)C(C(N)=O)c1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIInChI=1S/C23H18F2N4O3/c1-12-15(24)3-2-4-17(12)29-23(31)20(21(26)30)13-5-6-19(16(25)11-13)32-18-8-10-28-22-14(18)7-9-27-22/h2-11,20H,1H3,(H2,26,30)(H,27,28)(H,29,31)
InChIKeyHSSNJKGFSLQYPE-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.15
Rot. Bonds6

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

N'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide (PubChem CID 69203398) has the molecular formula C23H18F2N4O3 and a molecular weight of 436.42 g/mol. Its IUPAC name is N'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide.

Molecular Properties

Compound NameN'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide
PubChem CID69203398
Molecular FormulaC23H18F2N4O3
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC NameN'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide
SMILESCc1c(F)cccc1NC(=O)C(C(N)=O)c1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIInChI=1S/C23H18F2N4O3/c1-12-15(24)3-2-4-17(12)29-23(31)20(21(26)30)13-5-6-19(16(25)11-13)32-18-8-10-28-22-14(18)7-9-27-22/h2-11,20H,1H3,(H2,26,30)(H,27,28)(H,29,31)
InChIKeyHSSNJKGFSLQYPE-UHFFFAOYSA-N
XLogP4.15
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.15
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'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide?
The IUPAC name of N'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide (CID 69203398) is N'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide.
What is the SMILES notation for N'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide?
The canonical SMILES for N'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide is Cc1c(F)cccc1NC(=O)C(C(N)=O)c1ccc(Oc2ccnc3[nH]ccc23)c(F)c1.
What is the InChIKey of N'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide?
The InChIKey is HSSNJKGFSLQYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3/c1-12-15(24)3-2-4-17(12)29-23(31)20(21(26)30)13-5-6-19(16(25)11-13)32-18-8-10-28-22-14(18)7-9-27-22/h2-11,20H,1H3,(H2,26,30)(H,27,28)(H,29,31).
What are the key properties of N'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide?
N'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide has a molecular weight of 436.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide is sourced from PubChem (CID 69203398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).