(4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C20H24F3N5O4 — CID 171695069

IUPAC(4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@]3(C2)C(=O)NC[C@@H]3COc2ccccn2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.C2HF3O2/c1-22-10-14(8-21-22)11-23-7-5-18(13-23)15(9-20-17(18)24)12-25-16-4-2-3-6-19-16;3-2(4,5)1(6)7/h2-4,6,8,10,15H,5,7,9,11-13H2,1H3,(H,20,24);(H,6,7)/t15-,18-;/m1./s1
InChIKeySKLNQOKQZASVSL-KQKCUOLZSA-N
MW455.44 g/mol
LogP1.47
Rot. Bonds5

About (4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

(4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171695069) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is (4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID171695069
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC Name(4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@]3(C2)C(=O)NC[C@@H]3COc2ccccn2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.C2HF3O2/c1-22-10-14(8-21-22)11-23-7-5-18(13-23)15(9-20-17(18)24)12-25-16-4-2-3-6-19-16;3-2(4,5)1(6)7/h2-4,6,8,10,15H,5,7,9,11-13H2,1H3,(H,20,24);(H,6,7)/t15-,18-;/m1./s1
InChIKeySKLNQOKQZASVSL-KQKCUOLZSA-N
XLogP1.47
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4R,5S)-7-(pyridin-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693538
(4S,5S)-4-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155832919
(4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155831381
(4S,5R)-7-methyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124814377
(4S,5S)-7-(2-fluoropyridine-4-carbonyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155866871
(4R,5S)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97484989
(4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97485043
(4R,5S)-7-[(5-methylfuran-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97485564
(4R,5R)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124818084
(4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155843326
(4R,5S)-4-(pyridin-3-yloxymethyl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155862161
(4S,5S)-7-(furan-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97482590

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 171695069) is (4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC[C@]3(C2)C(=O)NC[C@@H]3COc2ccccn2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is SKLNQOKQZASVSL-KQKCUOLZSA-N. The full InChI is InChI=1S/C18H23N5O2.C2HF3O2/c1-22-10-14(8-21-22)11-23-7-5-18(13-23)15(9-20-17(18)24)12-25-16-4-2-3-6-19-16;3-2(4,5)1(6)7/h2-4,6,8,10,15H,5,7,9,11-13H2,1H3,(H,20,24);(H,6,7)/t15-,18-;/m1./s1.
What are the key properties of (4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 455.44 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).