3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid

C14H10F3N3O3 — CID 169260952

IUPAC3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid
SMILESNc1cnc(/C(F)=C/c2cc(C(=O)O)ccc2OC(F)F)cn1
InChIInChI=1S/C14H10F3N3O3/c15-9(10-5-20-12(18)6-19-10)4-8-3-7(13(21)22)1-2-11(8)23-14(16)17/h1-6,14H,(H2,18,20)(H,21,22)/b9-4-
InChIKeyOEVBEPOGXNEHAN-WTKPLQERSA-N
MW325.25 g/mol
LogP2.83
Rot. Bonds5

About 3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid

3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid (PubChem CID 169260952) has the molecular formula C14H10F3N3O3 and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid
PubChem CID169260952
Molecular FormulaC14H10F3N3O3
Molecular Weight325.25 g/mol
Exact Mass325.07
IUPAC Name3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid
SMILESNc1cnc(/C(F)=C/c2cc(C(=O)O)ccc2OC(F)F)cn1
InChIInChI=1S/C14H10F3N3O3/c15-9(10-5-20-12(18)6-19-10)4-8-3-7(13(21)22)1-2-11(8)23-14(16)17/h1-6,14H,(H2,18,20)(H,21,22)/b9-4-
InChIKeyOEVBEPOGXNEHAN-WTKPLQERSA-N
XLogP2.83
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid?
The IUPAC name of 3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid (CID 169260952) is 3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid?
The canonical SMILES for 3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid is Nc1cnc(/C(F)=C/c2cc(C(=O)O)ccc2OC(F)F)cn1.
What is the InChIKey of 3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid?
The InChIKey is OEVBEPOGXNEHAN-WTKPLQERSA-N. The full InChI is InChI=1S/C14H10F3N3O3/c15-9(10-5-20-12(18)6-19-10)4-8-3-7(13(21)22)1-2-11(8)23-14(16)17/h1-6,14H,(H2,18,20)(H,21,22)/b9-4-.
What are the key properties of 3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid?
3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid has a molecular weight of 325.25 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 169260952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).