8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C18H26F6N4O4 — CID 155828934

IUPAC8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(CCCN2Cc2cnn(C)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4.2C2HF3O2/c1-16-8-5-14(6-9-16)4-3-7-18(14)12-13-10-15-17(2)11-13;2*3-2(4,5)1(6)7/h10-11H,3-9,12H2,1-2H3;2*(H,6,7)
InChIKeyIMDGWWJFLLYLEV-UHFFFAOYSA-N
MW476.42 g/mol
LogP2.75
Rot. Bonds2

About 8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828934) has the molecular formula C18H26F6N4O4 and a molecular weight of 476.42 g/mol. Its IUPAC name is 8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828934
Molecular FormulaC18H26F6N4O4
Molecular Weight476.42 g/mol
Exact Mass476.19
IUPAC Name8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(CCCN2Cc2cnn(C)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4.2C2HF3O2/c1-16-8-5-14(6-9-16)4-3-7-18(14)12-13-10-15-17(2)11-13;2*3-2(4,5)1(6)7/h10-11H,3-9,12H2,1-2H3;2*(H,6,7)
InChIKeyIMDGWWJFLLYLEV-UHFFFAOYSA-N
XLogP2.75
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118745241
N,N-dimethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118745373
9-[(1-Methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745527
3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746970
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022497
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 137533127
4-[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 146279203
[4-[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 162512098
1-[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 176060144
(3S,4R)-1-methyl-3-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
CID 154885205
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154888549
2-(Cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823689

Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155828934) is 8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CN1CCC2(CCCN2Cc2cnn(C)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IMDGWWJFLLYLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4.2C2HF3O2/c1-16-8-5-14(6-9-16)4-3-7-18(14)12-13-10-15-17(2)11-13;2*3-2(4,5)1(6)7/h10-11H,3-9,12H2,1-2H3;2*(H,6,7).
What are the key properties of 8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 476.42 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).