[8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C21H26F3N3O3S — CID 155832995

IUPAC[8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cccc1CN1CCC2(CC1)CCN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3OS.C2HF3O2/c1-20-9-2-4-16(20)14-21-10-6-19(7-11-21)8-12-22(15-19)18(23)17-5-3-13-24-17;3-2(4,5)1(6)7/h2-5,9,13H,6-8,10-12,14-15H2,1H3;(H,6,7)
InChIKeyGAVWSXSUJOWTRT-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.85
Rot. Bonds3

About [8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155832995) has the molecular formula C21H26F3N3O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is [8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155832995
Molecular FormulaC21H26F3N3O3S
Molecular Weight457.52 g/mol
Exact Mass457.16
IUPAC Name[8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cccc1CN1CCC2(CC1)CCN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3OS.C2HF3O2/c1-20-9-2-4-16(20)14-21-10-6-19(7-11-21)8-12-22(15-19)18(23)17-5-3-13-24-17;3-2(4,5)1(6)7/h2-5,9,13H,6-8,10-12,14-15H2,1H3;(H,6,7)
InChIKeyGAVWSXSUJOWTRT-UHFFFAOYSA-N
XLogP3.85
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155832995) is [8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is Cn1cccc1CN1CCC2(CC1)CCN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GAVWSXSUJOWTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS.C2HF3O2/c1-20-9-2-4-16(20)14-21-10-6-19(7-11-21)8-12-22(15-19)18(23)17-5-3-13-24-17;3-2(4,5)1(6)7/h2-5,9,13H,6-8,10-12,14-15H2,1H3;(H,6,7).
What are the key properties of [8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 457.52 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(1-methylpyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).