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

C23H18F2N4O3 — CID 69202055

IUPACN'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide
SMILESCc1cc(F)ccc1NC(=O)C(C(N)=O)c1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIInChI=1S/C23H18F2N4O3/c1-12-10-14(24)3-4-17(12)29-23(31)20(21(26)30)13-2-5-19(16(25)11-13)32-18-7-9-28-22-15(18)6-8-27-22/h2-11,20H,1H3,(H2,26,30)(H,27,28)(H,29,31)
InChIKeyKTOJFAWDXVWKQE-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.15
Rot. Bonds6

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

N'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide (PubChem CID 69202055) has the molecular formula C23H18F2N4O3 and a molecular weight of 436.42 g/mol. Its IUPAC name is N'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide.

Molecular Properties

Compound NameN'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide
PubChem CID69202055
Molecular FormulaC23H18F2N4O3
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC NameN'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide
SMILESCc1cc(F)ccc1NC(=O)C(C(N)=O)c1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIInChI=1S/C23H18F2N4O3/c1-12-10-14(24)3-4-17(12)29-23(31)20(21(26)30)13-2-5-19(16(25)11-13)32-18-7-9-28-22-15(18)6-8-27-22/h2-11,20H,1H3,(H2,26,30)(H,27,28)(H,29,31)
InChIKeyKTOJFAWDXVWKQE-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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Related Compounds

N'-(3-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide
CID 69203398
2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N'-(2-hydroxyphenyl)propanediamide
CID 69203640
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-(propylamino)acetamide
CID 59819825
4-(2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridine
CID 141134187
N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-(3-methoxyphenyl)propanediamide
CID 58799072
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-(2-methylbutan-2-ylamino)acetamide
CID 59819813
[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride
CID 157277106
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]acetamide
CID 59819767
3-amino-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]cyclopentane-1-carboxamide
CID 59819787
5-amino-1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide
CID 21081774
1-(3,4-difluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
CID 141481088
[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 167868823

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide?
The IUPAC name of N'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide (CID 69202055) is N'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide.
What is the SMILES notation for N'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide?
The canonical SMILES for N'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide is Cc1cc(F)ccc1NC(=O)C(C(N)=O)c1ccc(Oc2ccnc3[nH]ccc23)c(F)c1.
What is the InChIKey of N'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide?
The InChIKey is KTOJFAWDXVWKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3/c1-12-10-14(24)3-4-17(12)29-23(31)20(21(26)30)13-2-5-19(16(25)11-13)32-18-7-9-28-22-15(18)6-8-27-22/h2-11,20H,1H3,(H2,26,30)(H,27,28)(H,29,31).
What are the key properties of N'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide?
N'-(4-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'-(4-fluoro-2-methylphenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanediamide is sourced from PubChem (CID 69202055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).