7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C18H23F3N6O3 — CID 118745105

IUPAC7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CC3(CCN(Cc4nccn4C)C3)CC2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O.C2HF3O2/c1-19-6-4-17-14(19)10-21-5-3-16(11-21)7-15(23)22(12-16)13-8-18-20(2)9-13;3-2(4,5)1(6)7/h4,6,8-9H,3,5,7,10-12H2,1-2H3;(H,6,7)
InChIKeyZSZHIUILVWGGNN-UHFFFAOYSA-N
MW428.42 g/mol
LogP1.42
Rot. Bonds3

About 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118745105) has the molecular formula C18H23F3N6O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118745105
Molecular FormulaC18H23F3N6O3
Molecular Weight428.42 g/mol
Exact Mass428.18
IUPAC Name7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CC3(CCN(Cc4nccn4C)C3)CC2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O.C2HF3O2/c1-19-6-4-17-14(19)10-21-5-3-16(11-21)7-15(23)22(12-16)13-8-18-20(2)9-13;3-2(4,5)1(6)7/h4,6,8-9H,3,5,7,10-12H2,1-2H3;(H,6,7)
InChIKeyZSZHIUILVWGGNN-UHFFFAOYSA-N
XLogP1.42
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(1-Methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 118745106
8-[(1-Methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118745083
7-[(1-Methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 118745451
6-Methyl-2-[(1-methylimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 118746415
(5S)-7-(5-fluoropyrimidin-2-yl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97399119
(5R)-7-(5-fluoropyrimidin-2-yl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97399120
7-(5-Fluoropyrimidin-2-yl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131662378
2-(1-Methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155824750
2-(Cyclopropylmethyl)-9-(1-propan-2-ylimidazol-4-yl)-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155832240
9-[(1-Methylpyrazol-4-yl)methyl]-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155848695
(3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155852327
3-(1-Methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid
CID 155853982

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 118745105) is 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cn1cc(N2CC3(CCN(Cc4nccn4C)C3)CC2=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZSZHIUILVWGGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O.C2HF3O2/c1-19-6-4-17-14(19)10-21-5-3-16(11-21)7-15(23)22(12-16)13-8-18-20(2)9-13;3-2(4,5)1(6)7/h4,6,8-9H,3,5,7,10-12H2,1-2H3;(H,6,7).
What are the key properties of 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 428.42 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).