(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C19H21F3N4O3S — CID 155829895

IUPAC(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CC1)CCN(c1ncccn1)C2
InChIInChI=1S/C17H20N4OS.C2HF3O2/c22-15(14-2-11-23-12-14)20-8-3-17(4-9-20)5-10-21(13-17)16-18-6-1-7-19-16;3-2(4,5)1(6)7/h1-2,6-7,11-12H,3-5,8-10,13H2;(H,6,7)
InChIKeyQJUXIBMFJDPBKO-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.30
Rot. Bonds2

About (2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155829895) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is (2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155829895
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CC1)CCN(c1ncccn1)C2
InChIInChI=1S/C17H20N4OS.C2HF3O2/c22-15(14-2-11-23-12-14)20-8-3-17(4-9-20)5-10-21(13-17)16-18-6-1-7-19-16;3-2(4,5)1(6)7/h1-2,6-7,11-12H,3-5,8-10,13H2;(H,6,7)
InChIKeyQJUXIBMFJDPBKO-UHFFFAOYSA-N
XLogP3.30
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(5-Fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746955
[2-[Methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone
CID 110139350
N-{[1-(pyrimidin-2-yl)piperidin-4-yl]methyl}thiophene-3-carboxamide
CID 49687694
[2-(Pyrimidin-4-YL)-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-4-YL]methanol
CID 91910431
Thiophen-3-yl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 56815577
[8-(5-Fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone
CID 97449449
[2-(5-Fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 97449613
[(5R)-2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-7-yl]-thiophen-3-ylmethanone
CID 97450079
[(5S)-2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-7-yl]-thiophen-3-ylmethanone
CID 97450080
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methylthiophene-3-carboxamide
CID 128974577
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]thiophene-3-carboxamide
CID 129006487
[2-(5-Fluoropyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-7-yl]-thiophen-3-ylmethanone
CID 131642927

Frequently Asked Questions

What is the IUPAC name of (2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155829895) is (2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CC1)CCN(c1ncccn1)C2.
What is the InChIKey of (2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QJUXIBMFJDPBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS.C2HF3O2/c22-15(14-2-11-23-12-14)20-8-3-17(4-9-20)5-10-21(13-17)16-18-6-1-7-19-16;3-2(4,5)1(6)7/h1-2,6-7,11-12H,3-5,8-10,13H2;(H,6,7).
What are the key properties of (2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.46 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).