6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

C22H24F6N6O6 — CID 118745971

IUPAC6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C(=O)N2CCC3(C2)CN(c2cccnc2)C(=O)CN3C)n[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O2.2C2HF3O2/c1-13-8-15(21-20-13)17(26)23-7-5-18(11-23)12-24(16(25)10-22(18)2)14-4-3-6-19-9-14;2*3-2(4,5)1(6)7/h3-4,6,8-9H,5,7,10-12H2,1-2H3,(H,20,21);2*(H,6,7)
InChIKeyUHHRTJLXQJURGU-UHFFFAOYSA-N
MW582.46 g/mol
LogP1.94
Rot. Bonds2

About 6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745971) has the molecular formula C22H24F6N6O6 and a molecular weight of 582.46 g/mol. Its IUPAC name is 6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745971
Molecular FormulaC22H24F6N6O6
Molecular Weight582.46 g/mol
Exact Mass582.17
IUPAC Name6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C(=O)N2CCC3(C2)CN(c2cccnc2)C(=O)CN3C)n[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O2.2C2HF3O2/c1-13-8-15(21-20-13)17(26)23-7-5-18(11-23)12-24(16(25)10-22(18)2)14-4-3-6-19-9-14;2*3-2(4,5)1(6)7/h3-4,6,8-9H,5,7,10-12H2,1-2H3,(H,20,21);2*(H,6,7)
InChIKeyUHHRTJLXQJURGU-UHFFFAOYSA-N
XLogP1.94
TPSA160.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.46
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (CID 118745971) is 6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C(=O)N2CCC3(C2)CN(c2cccnc2)C(=O)CN3C)n[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UHHRTJLXQJURGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.2C2HF3O2/c1-13-8-15(21-20-13)17(26)23-7-5-18(11-23)12-24(16(25)10-22(18)2)14-4-3-6-19-9-14;2*3-2(4,5)1(6)7/h3-4,6,8-9H,5,7,10-12H2,1-2H3,(H,20,21);2*(H,6,7).
What are the key properties of 6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.46 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).