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

C25H38F6N4O5 — CID 155839230

IUPAC4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)n1cc(CN2CCC3(CC2)CN(C)CC3COCC2CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H36N4O.2C2HF3O2/c1-17(2)25-12-19(10-22-25)11-24-8-6-21(7-9-24)16-23(3)13-20(21)15-26-14-18-4-5-18;2*3-2(4,5)1(6)7/h10,12,17-18,20H,4-9,11,13-16H2,1-3H3;2*(H,6,7)
InChIKeyBPFPYWSVCFVDPX-UHFFFAOYSA-N
MW588.59 g/mol
LogP4.30
Rot. Bonds7

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

4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839230) has the molecular formula C25H38F6N4O5 and a molecular weight of 588.59 g/mol. Its IUPAC name is 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839230
Molecular FormulaC25H38F6N4O5
Molecular Weight588.59 g/mol
Exact Mass588.27
IUPAC Name4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)n1cc(CN2CCC3(CC2)CN(C)CC3COCC2CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H36N4O.2C2HF3O2/c1-17(2)25-12-19(10-22-25)11-24-8-6-21(7-9-24)16-23(3)13-20(21)15-26-14-18-4-5-18;2*3-2(4,5)1(6)7/h10,12,17-18,20H,4-9,11,13-16H2,1-3H3;2*(H,6,7)
InChIKeyBPFPYWSVCFVDPX-UHFFFAOYSA-N
XLogP4.30
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[8-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-4-yl]methanol
CID 91922267
{8-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]dec-4-yl}methyl methyl ether
CID 91922313
{2-cyclobutyl-8-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]dec-4-yl}methyl methyl ether
CID 91922334
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
(3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022349
(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155826315
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155827803
ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155829434
1-(Cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155829737
7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155829889
N-[[(2R,3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155831749
(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155833879

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155839230) is 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CC(C)n1cc(CN2CCC3(CC2)CN(C)CC3COCC2CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BPFPYWSVCFVDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.2C2HF3O2/c1-17(2)25-12-19(10-22-25)11-24-8-6-21(7-9-24)16-23(3)13-20(21)15-26-14-18-4-5-18;2*3-2(4,5)1(6)7/h10,12,17-18,20H,4-9,11,13-16H2,1-3H3;2*(H,6,7).
What are the key properties of 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 588.59 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).