3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid

C25H17F4N3O3 — CID 10254705

IUPAC3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid
SMILESNc1ncc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)nc1C(=O)O
InChIInChI=1S/C25H17F4N3O3/c26-16-8-5-14(6-9-16)13-35-21-10-7-15(25(27,28)29)11-19(21)17-3-1-2-4-18(17)20-12-31-23(30)22(32-20)24(33)34/h1-12H,13H2,(H2,30,31)(H,33,34)
InChIKeyUTUFPFVNTOJDSG-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.83
Rot. Bonds6

About 3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid

3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid (PubChem CID 10254705) has the molecular formula C25H17F4N3O3 and a molecular weight of 483.42 g/mol. Its IUPAC name is 3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid
PubChem CID10254705
Molecular FormulaC25H17F4N3O3
Molecular Weight483.42 g/mol
Exact Mass483.12
IUPAC Name3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid
SMILESNc1ncc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)nc1C(=O)O
InChIInChI=1S/C25H17F4N3O3/c26-16-8-5-14(6-9-16)13-35-21-10-7-15(25(27,28)29)11-19(21)17-3-1-2-4-18(17)20-12-31-23(30)22(32-20)24(33)34/h1-12H,13H2,(H2,30,31)(H,33,34)
InChIKeyUTUFPFVNTOJDSG-UHFFFAOYSA-N
XLogP5.83
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid (CID 10254705) is 3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid is Nc1ncc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)nc1C(=O)O.
What is the InChIKey of 3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid?
The InChIKey is UTUFPFVNTOJDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3O3/c26-16-8-5-14(6-9-16)13-35-21-10-7-15(25(27,28)29)11-19(21)17-3-1-2-4-18(17)20-12-31-23(30)22(32-20)24(33)34/h1-12H,13H2,(H2,30,31)(H,33,34).
What are the key properties of 3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid?
3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid has a molecular weight of 483.42 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 10254705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).