2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid

C23H26F3N3O4S — CID 155833316

IUPAC2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccnc1)N1CCC2(CC1)CCN(C(=O)c1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O2S.C2HF3O2/c25-19(15-17-3-1-9-22-16-17)23-10-5-21(6-11-23)7-12-24(13-8-21)20(26)18-4-2-14-27-18;3-2(4,5)1(6)7/h1-4,9,14,16H,5-8,10-13,15H2;(H,6,7)
InChIKeyFZOWGDYDWBCRGR-UHFFFAOYSA-N
MW497.54 g/mol
LogP3.86
Rot. Bonds3

About 2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid

2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155833316) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155833316
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC Name2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccnc1)N1CCC2(CC1)CCN(C(=O)c1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O2S.C2HF3O2/c25-19(15-17-3-1-9-22-16-17)23-10-5-21(6-11-23)7-12-24(13-8-21)20(26)18-4-2-14-27-18;3-2(4,5)1(6)7/h1-4,9,14,16H,5-8,10-13,15H2;(H,6,7)
InChIKeyFZOWGDYDWBCRGR-UHFFFAOYSA-N
XLogP3.86
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(pyridin-3-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98895883
1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746383
[4-(pyridin-3-ylmethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 136519932
1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827126
N-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 84528908
[4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
CID 97372226
2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97370699
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155846443
2-(4-chlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022679
2-(1-phenylpyrazol-4-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 18152355
1-[9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-pyridin-3-ylethanone
CID 97370728
2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823920

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155833316) is 2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1cccnc1)N1CCC2(CC1)CCN(C(=O)c1cccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FZOWGDYDWBCRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.C2HF3O2/c25-19(15-17-3-1-9-22-16-17)23-10-5-21(6-11-23)7-12-24(13-8-21)20(26)18-4-2-14-27-18;3-2(4,5)1(6)7/h1-4,9,14,16H,5-8,10-13,15H2;(H,6,7).
What are the key properties of 2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 497.54 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).