(2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid

C23H28F3N3O4 — CID 155823599

IUPAC(2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1occc1C(=O)N1CCC2(CCCN(Cc3ccccn3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O2.C2HF3O2/c1-17-19(6-14-26-17)20(25)24-12-8-21(9-13-24)7-4-11-23(16-21)15-18-5-2-3-10-22-18;3-2(4,5)1(6)7/h2-3,5-6,10,14H,4,7-9,11-13,15-16H2,1H3;(H,6,7)
InChIKeyOBFOMXBNKVVVHR-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.13
Rot. Bonds3

About (2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid

(2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155823599) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is (2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155823599
Molecular FormulaC23H28F3N3O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC Name(2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1occc1C(=O)N1CCC2(CCCN(Cc3ccccn3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O2.C2HF3O2/c1-17-19(6-14-26-17)20(25)24-12-8-21(9-13-24)7-4-11-23(16-21)15-18-5-2-3-10-22-18;3-2(4,5)1(6)7/h2-3,5-6,10,14H,4,7-9,11-13,15-16H2,1H3;(H,6,7)
InChIKeyOBFOMXBNKVVVHR-UHFFFAOYSA-N
XLogP4.13
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
CID 97450451
(2-methylfuran-3-yl)-[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 118743472
2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171673288
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 127021945
morpholin-4-yl-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450463
9-(2-phenoxyethyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155827464
(2-methylfuran-3-yl)-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methanone
CID 97449506
pyridin-4-yl-[9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 131649206
2,9-bis(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 131649183
2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155855463
2-methoxy-1-[9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 131651444
(2-methylfuran-3-yl)-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 97450408

Frequently Asked Questions

What is the IUPAC name of (2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 155823599) is (2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is Cc1occc1C(=O)N1CCC2(CCCN(Cc3ccccn3)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OBFOMXBNKVVVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.C2HF3O2/c1-17-19(6-14-26-17)20(25)24-12-8-21(9-13-24)7-4-11-23(16-21)15-18-5-2-3-10-22-18;3-2(4,5)1(6)7/h2-3,5-6,10,14H,4,7-9,11-13,15-16H2,1H3;(H,6,7).
What are the key properties of (2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
(2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 467.49 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).