8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid

C20H31F3N4O3 — CID 118743161

IUPAC8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C1CCC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O.C2HF3O2/c1-14(2)20-17(23)16-4-5-18(10-16)6-8-22(9-7-18)13-15-11-19-21(3)12-15;3-2(4,5)1(6)7/h11-12,14,16H,4-10,13H2,1-3H3,(H,20,23);(H,6,7)
InChIKeyHJIIRFWCRSMIPD-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.96
Rot. Bonds4

About 8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid

8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743161) has the molecular formula C20H31F3N4O3 and a molecular weight of 432.49 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743161
Molecular FormulaC20H31F3N4O3
Molecular Weight432.49 g/mol
Exact Mass432.23
IUPAC Name8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C1CCC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O.C2HF3O2/c1-14(2)20-17(23)16-4-5-18(10-16)6-8-22(9-7-18)13-15-11-19-21(3)12-15;3-2(4,5)1(6)7/h11-12,14,16H,4-10,13H2,1-3H3,(H,20,23);(H,6,7)
InChIKeyHJIIRFWCRSMIPD-UHFFFAOYSA-N
XLogP2.96
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 118743161) is 8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)C1CCC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HJIIRFWCRSMIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.C2HF3O2/c1-14(2)20-17(23)16-4-5-18(10-16)6-8-22(9-7-18)13-15-11-19-21(3)12-15;3-2(4,5)1(6)7/h11-12,14,16H,4-10,13H2,1-3H3,(H,20,23);(H,6,7).
What are the key properties of 8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 432.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).