1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

C23H27F3N4O4S — CID 155843367

IUPAC1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(c2ccc(C)nc2)C(=O)C12CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O2S.C2HF3O2/c1-3-24-11-12-25(18-5-4-16(2)22-14-18)20(27)21(24)7-9-23(10-8-21)19(26)17-6-13-28-15-17;3-2(4,5)1(6)7/h4-6,13-15H,3,7-12H2,1-2H3;(H,6,7)
InChIKeyZWBPIFWGRUXUMZ-UHFFFAOYSA-N
MW512.55 g/mol
LogP3.43
Rot. Bonds3

About 1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155843367) has the molecular formula C23H27F3N4O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is 1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID155843367
Molecular FormulaC23H27F3N4O4S
Molecular Weight512.55 g/mol
Exact Mass512.17
IUPAC Name1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(c2ccc(C)nc2)C(=O)C12CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O2S.C2HF3O2/c1-3-24-11-12-25(18-5-4-16(2)22-14-18)20(27)21(24)7-9-23(10-8-21)19(26)17-6-13-28-15-17;3-2(4,5)1(6)7/h4-6,13-15H,3,7-12H2,1-2H3;(H,6,7)
InChIKeyZWBPIFWGRUXUMZ-UHFFFAOYSA-N
XLogP3.43
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-ethyl-4-(6-methyl-3-pyridinyl)-9-propylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97496013
[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839257
1-(cyclopropylmethyl)-9-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-(6-methyl-3-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97496038
7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155827489
7-ethyl-3-methyl-1'-(thiophen-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155825367
(4-methylpiperazin-1-yl)-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 71396472
6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118745523
(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-pyridin-3-ylmethanone;tris(2,2,2-trifluoroacetic acid)
CID 155833109
(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856040
9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118744317
(1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843761
(6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155823731

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 155843367) is 1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is CCN1CCN(c2ccc(C)nc2)C(=O)C12CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZWBPIFWGRUXUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S.C2HF3O2/c1-3-24-11-12-25(18-5-4-16(2)22-14-18)20(27)21(24)7-9-23(10-8-21)19(26)17-6-13-28-15-17;3-2(4,5)1(6)7/h4-6,13-15H,3,7-12H2,1-2H3;(H,6,7).
What are the key properties of 1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 512.55 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).