1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C22H17F3N4O3 — CID 68719274

IUPAC1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESNc1cc(Oc2cc(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c2F)ccn1
InChIInChI=1S/C22H17F3N4O3/c23-12-1-3-14(4-2-12)28-20(30)22(6-7-22)21(31)29-16-9-13(24)10-17(19(16)25)32-15-5-8-27-18(26)11-15/h1-5,8-11H,6-7H2,(H2,26,27)(H,28,30)(H,29,31)
InChIKeyGKQAKZBGTHLEMN-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.23
Rot. Bonds6

About 1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 68719274) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is 1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID68719274
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC Name1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESNc1cc(Oc2cc(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c2F)ccn1
InChIInChI=1S/C22H17F3N4O3/c23-12-1-3-14(4-2-12)28-20(30)22(6-7-22)21(31)29-16-9-13(24)10-17(19(16)25)32-15-5-8-27-18(26)11-15/h1-5,8-11H,6-7H2,(H2,26,27)(H,28,30)(H,29,31)
InChIKeyGKQAKZBGTHLEMN-UHFFFAOYSA-N
XLogP4.23
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 68719274) is 1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is Nc1cc(Oc2cc(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c2F)ccn1.
What is the InChIKey of 1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is GKQAKZBGTHLEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c23-12-1-3-14(4-2-12)28-20(30)22(6-7-22)21(31)29-16-9-13(24)10-17(19(16)25)32-15-5-8-27-18(26)11-15/h1-5,8-11H,6-7H2,(H2,26,27)(H,28,30)(H,29,31).
What are the key properties of 1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 442.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68719274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).