6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C20H25F3N6O4 — CID 155829430

IUPAC6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2cnn(C)c2)CC12CCN(C(=O)c1cccn1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-20-7-4-5-15(20)17(26)23-8-6-18(12-23)13-24(16(25)11-21(18)2)14-9-19-22(3)10-14;3-2(4,5)1(6)7/h4-5,7,9-10H,6,8,11-13H2,1-3H3;(H,6,7)
InChIKeyOPDODALHFRGDON-UHFFFAOYSA-N
MW470.45 g/mol
LogP0.96
Rot. Bonds2

About 6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155829430) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is 6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID155829430
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2cnn(C)c2)CC12CCN(C(=O)c1cccn1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-20-7-4-5-15(20)17(26)23-8-6-18(12-23)13-24(16(25)11-21(18)2)14-9-19-22(3)10-14;3-2(4,5)1(6)7/h4-5,7,9-10H,6,8,11-13H2,1-3H3;(H,6,7)
InChIKeyOPDODALHFRGDON-UHFFFAOYSA-N
XLogP0.96
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 155829430) is 6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CN1CC(=O)N(c2cnn(C)c2)CC12CCN(C(=O)c1cccn1C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is OPDODALHFRGDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c1-20-7-4-5-15(20)17(26)23-8-6-18(12-23)13-24(16(25)11-21(18)2)14-9-19-22(3)10-14;3-2(4,5)1(6)7/h4-5,7,9-10H,6,8,11-13H2,1-3H3;(H,6,7).
What are the key properties of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-(1-methylpyrazol-4-yl)-2-(1-methylpyrrole-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).