(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H21F3N4O3S — CID 155823685

IUPAC(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCCC2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C17H20N4OS.C2HF3O2/c22-15(14-4-1-11-23-14)20-9-2-5-17(12-20)6-10-21(13-17)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h1,3-4,7-8,11H,2,5-6,9-10,12-13H2;(H,6,7)
InChIKeySHTGELGELZLIGQ-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.30
Rot. Bonds2

About (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155823685) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155823685
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCCC2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C17H20N4OS.C2HF3O2/c22-15(14-4-1-11-23-14)20-9-2-5-17(12-20)6-10-21(13-17)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h1,3-4,7-8,11H,2,5-6,9-10,12-13H2;(H,6,7)
InChIKeySHTGELGELZLIGQ-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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Frequently Asked Questions

What is the IUPAC name of (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155823685) is (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1CCCC2(CCN(c3ncccn3)C2)C1.
What is the InChIKey of (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SHTGELGELZLIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS.C2HF3O2/c22-15(14-4-1-11-23-14)20-9-2-5-17(12-20)6-10-21(13-17)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h1,3-4,7-8,11H,2,5-6,9-10,12-13H2;(H,6,7).
What are the key properties of (2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-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-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).