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

C19H22F3N7O4 — CID 155833824

IUPAC6-methyl-9-(1-methylpyrazol-4-yl)-2-(pyrazine-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)c1cnccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N7O2.C2HF3O2/c1-21-10-15(25)24(13-7-20-22(2)9-13)12-17(21)3-6-23(11-17)16(26)14-8-18-4-5-19-14;3-2(4,5)1(6)7/h4-5,7-9H,3,6,10-12H2,1-2H3;(H,6,7)
InChIKeyOPURPKJDTKTMSM-UHFFFAOYSA-N
MW469.42 g/mol
LogP0.41
Rot. Bonds2

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

6-methyl-9-(1-methylpyrazol-4-yl)-2-(pyrazine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155833824) has the molecular formula C19H22F3N7O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is 6-methyl-9-(1-methylpyrazol-4-yl)-2-(pyrazine-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-(pyrazine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID155833824
Molecular FormulaC19H22F3N7O4
Molecular Weight469.42 g/mol
Exact Mass469.17
IUPAC Name6-methyl-9-(1-methylpyrazol-4-yl)-2-(pyrazine-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)c1cnccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N7O2.C2HF3O2/c1-21-10-15(25)24(13-7-20-22(2)9-13)12-17(21)3-6-23(11-17)16(26)14-8-18-4-5-19-14;3-2(4,5)1(6)7/h4-5,7-9H,3,6,10-12H2,1-2H3;(H,6,7)
InChIKeyOPURPKJDTKTMSM-UHFFFAOYSA-N
XLogP0.41
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(pyrazine-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-(pyrazine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 155833824) is 6-methyl-9-(1-methylpyrazol-4-yl)-2-(pyrazine-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-(pyrazine-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-(pyrazine-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)c1cnccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(pyrazine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is OPURPKJDTKTMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2.C2HF3O2/c1-21-10-15(25)24(13-7-20-22(2)9-13)12-17(21)3-6-23(11-17)16(26)14-8-18-4-5-19-14;3-2(4,5)1(6)7/h4-5,7-9H,3,6,10-12H2,1-2H3;(H,6,7).
What are the key properties of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(pyrazine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
6-methyl-9-(1-methylpyrazol-4-yl)-2-(pyrazine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 469.42 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-(1-methylpyrazol-4-yl)-2-(pyrazine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).