3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid

C24H20F3N3O3 — CID 10217059

IUPAC3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESNc1ncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)nc1C(=O)O
InChIInChI=1S/C24H20F3N3O3/c25-24(26,27)15-9-10-20(33-13-14-5-2-1-3-6-14)18(11-15)16-7-4-8-17(16)19-12-29-22(28)21(30-19)23(31)32/h1-3,5-6,9-12H,4,7-8,13H2,(H2,28,29)(H,31,32)
InChIKeyWISOVKXIRWSNCC-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.45
Rot. Bonds6

About 3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid

3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (PubChem CID 10217059) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
PubChem CID10217059
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
SMILESNc1ncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)nc1C(=O)O
InChIInChI=1S/C24H20F3N3O3/c25-24(26,27)15-9-10-20(33-13-14-5-2-1-3-6-14)18(11-15)16-7-4-8-17(16)19-12-29-22(28)21(30-19)23(31)32/h1-3,5-6,9-12H,4,7-8,13H2,(H2,28,29)(H,31,32)
InChIKeyWISOVKXIRWSNCC-UHFFFAOYSA-N
XLogP5.45
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-(Dimethylamino)propoxy]anilino]-6-(3-fluorophenyl)pyrazine-2-carboxylic acid
CID 71597101
(3-Oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate
CID 2687113
6-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
CID 10216805
3-Amino-6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid
CID 10254705
6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic Acid
CID 10479736
6-[2-[2-[(2-Chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
CID 11167803
6-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
CID 11213684
6-[2-[2-[(4-Bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
CID 11249652
6-[2-[2-[(2-Fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
CID 11259653
6-[2-[2-[(4-Bromophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
CID 11375815
6-[2-[2-[(4-Chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
CID 11420125
6-[2-[2-[(4-Fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
CID 11431042

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid (CID 10217059) is 3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is Nc1ncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)nc1C(=O)O.
What is the InChIKey of 3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is WISOVKXIRWSNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c25-24(26,27)15-9-10-20(33-13-14-5-2-1-3-6-14)18(11-15)16-7-4-8-17(16)19-12-29-22(28)21(30-19)23(31)32/h1-3,5-6,9-12H,4,7-8,13H2,(H2,28,29)(H,31,32).
What are the key properties of 3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid?
3-amino-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 455.44 g/mol, XLogP of 5.45, 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-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 10217059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).