2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid

C18H21F3N6O4 — CID 155849836

IUPAC2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccnnc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.C2HF3O2/c1-20-10-11-22(9-5-17)15(24)16(20)3-7-21(8-4-16)14(23)13-2-6-18-19-12-13;3-2(4,5)1(6)7/h2,6,12H,3-4,7-11H2,1H3;(H,6,7)
InChIKeyZJNOAKUETSHCHM-UHFFFAOYSA-N
MW442.40 g/mol
LogP0.38
Rot. Bonds2

About 2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid

2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155849836) has the molecular formula C18H21F3N6O4 and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid
PubChem CID155849836
Molecular FormulaC18H21F3N6O4
Molecular Weight442.40 g/mol
Exact Mass442.16
IUPAC Name2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccnnc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.C2HF3O2/c1-20-10-11-22(9-5-17)15(24)16(20)3-7-21(8-4-16)14(23)13-2-6-18-19-12-13;3-2(4,5)1(6)7/h2,6,12H,3-4,7-11H2,1H3;(H,6,7)
InChIKeyZJNOAKUETSHCHM-UHFFFAOYSA-N
XLogP0.38
TPSA130.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile
CID 131684610
1-benzyl-3-methyl-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165420624
3-methyl-1-(2-methylpropyl)-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428440
4-ethyl-1-methyl-9-(1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495690
2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
CID 18401682
[8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155844574
(4-methylpiperazin-1-yl)-pyridazin-4-ylmethanone
CID 112702155
4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171686146
2-(2-methoxyethyl)-9-(pyridazine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 98896660
4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 155869508
(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone
CID 107405992
4-ethyl-9-[(4-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155837858

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid (CID 155849836) is 2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid is CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccnnc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ZJNOAKUETSHCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.C2HF3O2/c1-20-10-11-22(9-5-17)15(24)16(20)3-7-21(8-4-16)14(23)13-2-6-18-19-12-13;3-2(4,5)1(6)7/h2,6,12H,3-4,7-11H2,1H3;(H,6,7).
What are the key properties of 2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid?
2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 442.40 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).