7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C20H22F3N3O3S — CID 171696458

IUPAC7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC(=O)N(c4ccccn4)C3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3OS.C2HF3O2/c1-14-5-6-15(23-14)11-20-9-7-18(12-20)10-17(22)21(13-18)16-4-2-3-8-19-16;3-2(4,5)1(6)7/h2-6,8H,7,9-13H2,1H3;(H,6,7)
InChIKeyHSCKWVXZCCVBHR-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.71
Rot. Bonds3

About 7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 171696458) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID171696458
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC(=O)N(c4ccccn4)C3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3OS.C2HF3O2/c1-14-5-6-15(23-14)11-20-9-7-18(12-20)10-17(22)21(13-18)16-4-2-3-8-19-16;3-2(4,5)1(6)7/h2-6,8H,7,9-13H2,1H3;(H,6,7)
InChIKeyHSCKWVXZCCVBHR-UHFFFAOYSA-N
XLogP3.71
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155863142
2-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829044
7-(furan-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155850204
1'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 155859902
7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155863162
N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155854784
(5S)-7-(cyclopropylmethyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one
CID 97374075
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 171696146
2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155841072
3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835384
2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155834773
(5R)-6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,9-diazaspiro[4.5]decane
CID 97374411

Frequently Asked Questions

What is the IUPAC name of 7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 171696458) is 7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC(=O)N(c4ccccn4)C3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is HSCKWVXZCCVBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS.C2HF3O2/c1-14-5-6-15(23-14)11-20-9-7-18(12-20)10-17(22)21(13-18)16-4-2-3-8-19-16;3-2(4,5)1(6)7/h2-6,8H,7,9-13H2,1H3;(H,6,7).
What are the key properties of 7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 441.48 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).