3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H29F3N4O3 — CID 118742750

IUPAC3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCC3(CC2)CCN(C2CCOC2)CC3)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-15-2-3-17(20-19-15)22-11-7-18(8-12-22)5-9-21(10-6-18)16-4-13-23-14-16;3-2(4,5)1(6)7/h2-3,16H,4-14H2,1H3;(H,6,7)
InChIKeyMMUAVHHRDNFPNN-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.89
Rot. Bonds2

About 3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118742750) has the molecular formula C20H29F3N4O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118742750
Molecular FormulaC20H29F3N4O3
Molecular Weight430.47 g/mol
Exact Mass430.22
IUPAC Name3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCC3(CC2)CCN(C2CCOC2)CC3)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-15-2-3-17(20-19-15)22-11-7-18(8-12-22)5-9-21(10-6-18)16-4-13-23-14-16;3-2(4,5)1(6)7/h2-3,16H,4-14H2,1H3;(H,6,7)
InChIKeyMMUAVHHRDNFPNN-UHFFFAOYSA-N
XLogP2.89
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118742750) is 3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1ccc(N2CCC3(CC2)CCN(C2CCOC2)CC3)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is MMUAVHHRDNFPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.C2HF3O2/c1-15-2-3-17(20-19-15)22-11-7-18(8-12-22)5-9-21(10-6-18)16-4-13-23-14-16;3-2(4,5)1(6)7/h2-3,16H,4-14H2,1H3;(H,6,7).
What are the key properties of 3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylpyridazin-3-yl)-9-(oxolan-3-yl)-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).