1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C20H17FN4O4 — CID 59322773

IUPAC1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)C4(C(=O)O)CC4)c(F)c3)ccn2)cn1
InChIInChI=1S/C20H17FN4O4/c1-25-11-12(10-23-25)17-9-14(4-7-22-17)29-13-2-3-16(15(21)8-13)24-18(26)20(5-6-20)19(27)28/h2-4,7-11H,5-6H2,1H3,(H,24,26)(H,27,28)
InChIKeyISUDVYMBQDWBQZ-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.22
Rot. Bonds6

About 1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 59322773) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID59322773
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)C4(C(=O)O)CC4)c(F)c3)ccn2)cn1
InChIInChI=1S/C20H17FN4O4/c1-25-11-12(10-23-25)17-9-14(4-7-22-17)29-13-2-3-16(15(21)8-13)24-18(26)20(5-6-20)19(27)28/h2-4,7-11H,5-6H2,1H3,(H,24,26)(H,27,28)
InChIKeyISUDVYMBQDWBQZ-UHFFFAOYSA-N
XLogP3.22
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 59322773) is 1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is Cn1cc(-c2cc(Oc3ccc(NC(=O)C4(C(=O)O)CC4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ISUDVYMBQDWBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-25-11-12(10-23-25)17-9-14(4-7-22-17)29-13-2-3-16(15(21)8-13)24-18(26)20(5-6-20)19(27)28/h2-4,7-11H,5-6H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 396.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59322773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).