3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C18H24F3N3O6 — CID 167769356

IUPAC3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1nccnc1NCCC1CCC2(CCOCC2)CO1
InChIInChI=1S/C16H23N3O4.C2HF3O2/c20-15(21)13-14(19-8-7-17-13)18-6-2-12-1-3-16(11-23-12)4-9-22-10-5-16;3-2(4,5)1(6)7/h7-8,12H,1-6,9-11H2,(H,18,19)(H,20,21);(H,6,7)
InChIKeyFURPSIUJIDCMNI-UHFFFAOYSA-N
MW435.40 g/mol
LogP2.59
Rot. Bonds5

About 3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid

3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167769356) has the molecular formula C18H24F3N3O6 and a molecular weight of 435.40 g/mol. Its IUPAC name is 3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167769356
Molecular FormulaC18H24F3N3O6
Molecular Weight435.40 g/mol
Exact Mass435.16
IUPAC Name3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1nccnc1NCCC1CCC2(CCOCC2)CO1
InChIInChI=1S/C16H23N3O4.C2HF3O2/c20-15(21)13-14(19-8-7-17-13)18-6-2-12-1-3-16(11-23-12)4-9-22-10-5-16;3-2(4,5)1(6)7/h7-8,12H,1-6,9-11H2,(H,18,19)(H,20,21);(H,6,7)
InChIKeyFURPSIUJIDCMNI-UHFFFAOYSA-N
XLogP2.59
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167769356) is 3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1nccnc1NCCC1CCC2(CCOCC2)CO1.
What is the InChIKey of 3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FURPSIUJIDCMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4.C2HF3O2/c20-15(21)13-14(19-8-7-17-13)18-6-2-12-1-3-16(11-23-12)4-9-22-10-5-16;3-2(4,5)1(6)7/h7-8,12H,1-6,9-11H2,(H,18,19)(H,20,21);(H,6,7).
What are the key properties of 3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 435.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167769356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).