5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)

C26H32F9N5O7 — CID 155856065

IUPAC5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCC(COCc2cccnc2)CC12CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O.3C2HF3O2/c1-23-7-5-17(13-26-14-18-4-3-6-21-9-18)8-20(23)15-25(16-20)12-19-10-22-24(2)11-19;3*3-2(4,5)1(6)7/h3-4,6,9-11,17H,5,7-8,12-16H2,1-2H3;3*(H,6,7)
InChIKeyMOMCSIFIPYPVFE-UHFFFAOYSA-N
MW697.55 g/mol
LogP3.83
Rot. Bonds6

About 5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)

5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155856065) has the molecular formula C26H32F9N5O7 and a molecular weight of 697.55 g/mol. Its IUPAC name is 5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155856065
Molecular FormulaC26H32F9N5O7
Molecular Weight697.55 g/mol
Exact Mass697.22
IUPAC Name5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCC(COCc2cccnc2)CC12CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O.3C2HF3O2/c1-23-7-5-17(13-26-14-18-4-3-6-21-9-18)8-20(23)15-25(16-20)12-19-10-22-24(2)11-19;3*3-2(4,5)1(6)7/h3-4,6,9-11,17H,5,7-8,12-16H2,1-2H3;3*(H,6,7)
InChIKeyMOMCSIFIPYPVFE-UHFFFAOYSA-N
XLogP3.83
TPSA158.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.55
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-methyl-8-(pyridin-3-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,5-diazaspiro[3.5]nonane
CID 131644582
(1-methylpyrazol-4-yl)-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]methanone
CID 133137730
5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155842696
2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155826534
(1-methylpyrazol-3-yl)-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]methanone
CID 133141638
[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone
CID 131671745
5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane
CID 131662338
8-(methoxymethyl)-5-methyl-2-(pyridin-2-ylmethyl)-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171693362
2-[(2-fluorophenyl)methyl]-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155842720
2-(5-fluoropyrimidin-2-yl)-5-methyl-8-(pyridin-2-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155832108
[8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155844574
5-[(1-methylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131640134

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) (CID 155856065) is 5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) is CN1CCC(COCc2cccnc2)CC12CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is MOMCSIFIPYPVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.3C2HF3O2/c1-23-7-5-17(13-26-14-18-4-3-6-21-9-18)8-20(23)15-25(16-20)12-19-10-22-24(2)11-19;3*3-2(4,5)1(6)7/h3-4,6,9-11,17H,5,7-8,12-16H2,1-2H3;3*(H,6,7).
What are the key properties of 5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?
5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 697.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).