1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid

C20H33F3N4O2 — CID 90460399

IUPAC1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCNCCC(C)(N)c1ccnn1C1CCC2(CCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N4.C2HF3O2/c1-17(19,12-14-20-2)16-7-13-21-22(16)15-5-10-18(11-6-15)8-3-4-9-18;3-2(4,5)1(6)7/h7,13,15,20H,3-6,8-12,14,19H2,1-2H3;(H,6,7)
InChIKeyMWOGFEDMMQPTDK-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.98
Rot. Bonds5

About 1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid

1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 90460399) has the molecular formula C20H33F3N4O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID90460399
Molecular FormulaC20H33F3N4O2
Molecular Weight418.50 g/mol
Exact Mass418.26
IUPAC Name1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCNCCC(C)(N)c1ccnn1C1CCC2(CCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N4.C2HF3O2/c1-17(19,12-14-20-2)16-7-13-21-22(16)15-5-10-18(11-6-15)8-3-4-9-18;3-2(4,5)1(6)7/h7,13,15,20H,3-6,8-12,14,19H2,1-2H3;(H,6,7)
InChIKeyMWOGFEDMMQPTDK-UHFFFAOYSA-N
XLogP3.98
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-Methyl-2h-pyrazol-3-yl)piperidine trifluoroacetic acid salt
CID 69444558
methyl[2-(methylamino)ethyl][(1-[spiro[4.5]decan-8-yl]-1H-pyrazol-5-yl)methyl]amine trifluoroacetate
CID 90460401
N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 138504161
[2-(Methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate
CID 138504163
(R)-2-methyl-N-[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 172845805
tert-butyl-oxido-[[(4S)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]sulfanium;2,2,2-trifluoroacetic acid
CID 174187853
3-[(2-Methylpyrazol-3-yl)methyl]azetidin-3-amine;2,2,2-trifluoroacetic acid
CID 175979510
Spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine;2,2,2-trifluoroacetic acid
CID 176014848
3-[(1-Methylpyrazol-3-yl)methyl]azetidin-3-amine;2,2,2-trifluoroacetic acid
CID 177898779
tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate
CID 90463067
1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine
CID 90460400
N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[4.5]decan-8-amine
CID 103005227

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid (CID 90460399) is 1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid is CNCCC(C)(N)c1ccnn1C1CCC2(CCCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is MWOGFEDMMQPTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.C2HF3O2/c1-17(19,12-14-20-2)16-7-13-21-22(16)15-5-10-18(11-6-15)8-3-4-9-18;3-2(4,5)1(6)7/h7,13,15,20H,3-6,8-12,14,19H2,1-2H3;(H,6,7).
What are the key properties of 1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid?
1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 418.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90460399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).