[9-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C21H25F3N4O5 — CID 118743360

IUPAC[9-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)CN(C(=O)c2cnccn2)CCO3)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O3.C2HF3O2/c1-15-2-3-16(26-15)13-22-8-4-19(5-9-22)14-23(10-11-25-19)18(24)17-12-20-6-7-21-17;3-2(4,5)1(6)7/h2-3,6-7,12H,4-5,8-11,13-14H2,1H3;(H,6,7)
InChIKeyMGHHGQHRWAGEKQ-UHFFFAOYSA-N
MW470.45 g/mol
LogP2.52
Rot. Bonds3

About [9-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[9-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743360) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is [9-[(5-methylfuran-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-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118743360
Molecular FormulaC21H25F3N4O5
Molecular Weight470.45 g/mol
Exact Mass470.18
IUPAC Name[9-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)CN(C(=O)c2cnccn2)CCO3)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O3.C2HF3O2/c1-15-2-3-16(26-15)13-22-8-4-19(5-9-22)14-23(10-11-25-19)18(24)17-12-20-6-7-21-17;3-2(4,5)1(6)7/h2-3,6-7,12H,4-5,8-11,13-14H2,1H3;(H,6,7)
InChIKeyMGHHGQHRWAGEKQ-UHFFFAOYSA-N
XLogP2.52
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [9-[(5-methylfuran-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-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 118743360) is [9-[(5-methylfuran-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-[(5-methylfuran-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-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC2)CN(C(=O)c2cnccn2)CCO3)o1.O=C(O)C(F)(F)F.
What is the InChIKey of [9-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MGHHGQHRWAGEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.C2HF3O2/c1-15-2-3-16(26-15)13-22-8-4-19(5-9-22)14-23(10-11-25-19)18(24)17-12-20-6-7-21-17;3-2(4,5)1(6)7/h2-3,6-7,12H,4-5,8-11,13-14H2,1H3;(H,6,7).
What are the key properties of [9-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[9-[(5-methylfuran-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 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(5-methylfuran-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 118743360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).