[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C20H25F3N6O4 — CID 155826899

IUPAC[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CN(C(=O)c1cnccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-22-9-6-21-16(22)13-23-7-2-18(3-8-23)14-24(10-11-26-18)17(25)15-12-19-4-5-20-15;3-2(4,5)1(6)7/h4-6,9,12H,2-3,7-8,10-11,13-14H2,1H3;(H,6,7)
InChIKeyFVRSJZBRGPWCHC-UHFFFAOYSA-N
MW470.45 g/mol
LogP1.35
Rot. Bonds3

About [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826899) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155826899
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CN(C(=O)c1cnccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-22-9-6-21-16(22)13-23-7-2-18(3-8-23)14-24(10-11-26-18)17(25)15-12-19-4-5-20-15;3-2(4,5)1(6)7/h4-6,9,12H,2-3,7-8,10-11,13-14H2,1H3;(H,6,7)
InChIKeyFVRSJZBRGPWCHC-UHFFFAOYSA-N
XLogP1.35
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155826899) is [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CC1)CN(C(=O)c1cnccn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FVRSJZBRGPWCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c1-22-9-6-21-16(22)13-23-7-2-18(3-8-23)14-24(10-11-26-18)17(25)15-12-19-4-5-20-15;3-2(4,5)1(6)7/h4-6,9,12H,2-3,7-8,10-11,13-14H2,1H3;(H,6,7).
What are the key properties of [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).