N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide

C24H22F2N6O4 — CID 23153359

IUPACN-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide
SMILESO=C(CC(=O)Nc1ccc(Oc2cc(NC(=O)N3CCCC3)ncn2)c(F)c1)Nc1ccc(F)cc1
InChIInChI=1S/C24H22F2N6O4/c25-15-3-5-16(6-4-15)29-21(33)13-22(34)30-17-7-8-19(18(26)11-17)36-23-12-20(27-14-28-23)31-24(35)32-9-1-2-10-32/h3-8,11-12,14H,1-2,9-10,13H2,(H,29,33)(H,30,34)(H,27,28,31,35)
InChIKeyHPMLRUFPSNISNB-UHFFFAOYSA-N
MW496.47 g/mol
LogP4.14
Rot. Bonds7

About N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide

N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide (PubChem CID 23153359) has the molecular formula C24H22F2N6O4 and a molecular weight of 496.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide
PubChem CID23153359
Molecular FormulaC24H22F2N6O4
Molecular Weight496.47 g/mol
Exact Mass496.17
IUPAC NameN-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide
SMILESO=C(CC(=O)Nc1ccc(Oc2cc(NC(=O)N3CCCC3)ncn2)c(F)c1)Nc1ccc(F)cc1
InChIInChI=1S/C24H22F2N6O4/c25-15-3-5-16(6-4-15)29-21(33)13-22(34)30-17-7-8-19(18(26)11-17)36-23-12-20(27-14-28-23)31-24(35)32-9-1-2-10-32/h3-8,11-12,14H,1-2,9-10,13H2,(H,29,33)(H,30,34)(H,27,28,31,35)
InChIKeyHPMLRUFPSNISNB-UHFFFAOYSA-N
XLogP4.14
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide
CID 23153166
N'-[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
CID 23153603
N-cycloheptyl-N'-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]propanediamide
CID 23153391
N-(4-fluorophenyl)-N'-[2-methyl-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]propanediamide
CID 23153588
N'-[3-chloro-4-[[2-(morpholine-4-carbonylamino)-4-pyridinyl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide
CID 23153290
1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90904249
N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide
CID 58268845
1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644964
N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide
CID 59823034
N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 11553844
N-[4-(2-fluoro-4-nitrosophenoxy)-2-pyridinyl]pyrrolidine-1-carboxamide
CID 89003451
N-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 155177372

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide?
The IUPAC name of N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide (CID 23153359) is N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide.
What is the SMILES notation for N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide?
The canonical SMILES for N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide is O=C(CC(=O)Nc1ccc(Oc2cc(NC(=O)N3CCCC3)ncn2)c(F)c1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide?
The InChIKey is HPMLRUFPSNISNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O4/c25-15-3-5-16(6-4-15)29-21(33)13-22(34)30-17-7-8-19(18(26)11-17)36-23-12-20(27-14-28-23)31-24(35)32-9-1-2-10-32/h3-8,11-12,14H,1-2,9-10,13H2,(H,29,33)(H,30,34)(H,27,28,31,35).
What are the key properties of N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide?
N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide has a molecular weight of 496.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide is sourced from PubChem (CID 23153359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).