N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride

C23H19ClF2N4O3 — CID 131726247

IUPACN'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride
SMILESCc1cc2c(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)ccnc2[nH]1.Cl
InChIInChI=1S/C23H18F2N4O3.ClH/c1-13-10-17-19(8-9-26-23(17)27-13)32-20-7-6-16(11-18(20)25)29-22(31)12-21(30)28-15-4-2-14(24)3-5-15;/h2-11H,12H2,1H3,(H,26,27)(H,28,30)(H,29,31);1H
InChIKeyBJDRYRIELKFCON-UHFFFAOYSA-N
MW472.88 g/mol
LogP5.33
Rot. Bonds6

About N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride

N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride (PubChem CID 131726247) has the molecular formula C23H19ClF2N4O3 and a molecular weight of 472.88 g/mol. Its IUPAC name is N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride.

Molecular Properties

Compound NameN'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride
PubChem CID131726247
Molecular FormulaC23H19ClF2N4O3
Molecular Weight472.88 g/mol
Exact Mass472.11
IUPAC NameN'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride
SMILESCc1cc2c(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)ccnc2[nH]1.Cl
InChIInChI=1S/C23H18F2N4O3.ClH/c1-13-10-17-19(8-9-26-23(17)27-13)32-20-7-6-16(11-18(20)25)29-22(31)12-21(30)28-15-4-2-14(24)3-5-15;/h2-11H,12H2,1H3,(H,26,27)(H,28,30)(H,29,31);1H
InChIKeyBJDRYRIELKFCON-UHFFFAOYSA-N
XLogP5.33
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.88
LogP ≤ 55.33
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-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide
CID 58799048
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-(propylamino)acetamide
CID 59819825
(2E)-N-(4-fluorophenyl)-N'-[3-fluoro-4-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2-[1-(methylamino)ethylidene]propanediamide
CID 143976012
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-(2-methylbutan-2-ylamino)acetamide
CID 59819813
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]acetamide
CID 59819767
[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride
CID 157277106
2,6-difluoro-N-[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]benzamide;hydrochloride
CID 131726246
N'-[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
CID 23153603
3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
CID 71286798
1-N'-[4-(7-bromoquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155382114
1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71465577

Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride?
The IUPAC name of N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride (CID 131726247) is N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride.
What is the SMILES notation for N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride?
The canonical SMILES for N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride is Cc1cc2c(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)ccnc2[nH]1.Cl.
What is the InChIKey of N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride?
The InChIKey is BJDRYRIELKFCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3.ClH/c1-13-10-17-19(8-9-26-23(17)27-13)32-20-7-6-16(11-18(20)25)29-22(31)12-21(30)28-15-4-2-14(24)3-5-15;/h2-11H,12H2,1H3,(H,26,27)(H,28,30)(H,29,31);1H.
What are the key properties of N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride?
N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride has a molecular weight of 472.88 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(4-fluorophenyl)propanediamide;hydrochloride is sourced from PubChem (CID 131726247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).