1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C27H20F2N4O4 — CID 171466103

IUPAC1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccc(O)c(-c4ccncn4)c3)c(F)c2)CC1
InChIInChI=1S/C27H20F2N4O4/c28-16-1-3-17(4-2-16)32-25(35)27(10-11-27)26(36)33-18-5-8-24(21(29)13-18)37-19-6-7-23(34)20(14-19)22-9-12-30-15-31-22/h1-9,12-15,34H,10-11H2,(H,32,35)(H,33,36)
InChIKeyVWYUWLODPOIYRI-UHFFFAOYSA-N
MW502.48 g/mol
LogP5.28
Rot. Bonds7

About 1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 171466103) has the molecular formula C27H20F2N4O4 and a molecular weight of 502.48 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID171466103
Molecular FormulaC27H20F2N4O4
Molecular Weight502.48 g/mol
Exact Mass502.15
IUPAC Name1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccc(O)c(-c4ccncn4)c3)c(F)c2)CC1
InChIInChI=1S/C27H20F2N4O4/c28-16-1-3-17(4-2-16)32-25(35)27(10-11-27)26(36)33-18-5-8-24(21(29)13-18)37-19-6-7-23(34)20(14-19)22-9-12-30-15-31-22/h1-9,12-15,34H,10-11H2,(H,32,35)(H,33,36)
InChIKeyVWYUWLODPOIYRI-UHFFFAOYSA-N
XLogP5.28
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.48
LogP ≤ 55.28
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

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-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644959
1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 171466105
1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 68719274
1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 54576299
1-N'-[3-fluoro-4-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644955
1-N'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881
1-N'-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71678017
N-[3-fluoro-4-(4-fluorophenoxy)phenyl]prop-2-enamide
CID 167449680
1-N'-[2,5-difluoro-4-[[2-(2-methylpropanoylamino)-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 54576302
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
potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
CID 139415241

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 171466103) is 1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccc(O)c(-c4ccncn4)c3)c(F)c2)CC1.
What is the InChIKey of 1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is VWYUWLODPOIYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O4/c28-16-1-3-17(4-2-16)32-25(35)27(10-11-27)26(36)33-18-5-8-24(21(29)13-18)37-19-6-7-23(34)20(14-19)22-9-12-30-15-31-22/h1-9,12-15,34H,10-11H2,(H,32,35)(H,33,36).
What are the key properties of 1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 502.48 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 171466103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).