N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide

C20H16F2N4O3 — CID 89461170

IUPACN-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide
SMILESCn1cc(-c2cc(Oc3cc(F)c(NC(=O)C4(C=O)CC4)cc3F)ccn2)cn1
InChIInChI=1S/C20H16F2N4O3/c1-26-10-12(9-24-26)16-6-13(2-5-23-16)29-18-8-14(21)17(7-15(18)22)25-19(28)20(11-27)3-4-20/h2,5-11H,3-4H2,1H3,(H,25,28)
InChIKeyZWZUIAUFMMQLEW-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.47
Rot. Bonds6

About N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide

N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide (PubChem CID 89461170) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide
PubChem CID89461170
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC NameN-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide
SMILESCn1cc(-c2cc(Oc3cc(F)c(NC(=O)C4(C=O)CC4)cc3F)ccn2)cn1
InChIInChI=1S/C20H16F2N4O3/c1-26-10-12(9-24-26)16-6-13(2-5-23-16)29-18-8-14(21)17(7-15(18)22)25-19(28)20(11-27)3-4-20/h2,5-11H,3-4H2,1H3,(H,25,28)
InChIKeyZWZUIAUFMMQLEW-UHFFFAOYSA-N
XLogP3.47
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide?
The IUPAC name of N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide (CID 89461170) is N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide is Cn1cc(-c2cc(Oc3cc(F)c(NC(=O)C4(C=O)CC4)cc3F)ccn2)cn1.
What is the InChIKey of N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide?
The InChIKey is ZWZUIAUFMMQLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c1-26-10-12(9-24-26)16-6-13(2-5-23-16)29-18-8-14(21)17(7-15(18)22)25-19(28)20(11-27)3-4-20/h2,5-11H,3-4H2,1H3,(H,25,28).
What are the key properties of N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide?
N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide has a molecular weight of 398.37 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide is sourced from PubChem (CID 89461170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).