9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid

C20H31F3N4O4 — CID 118743173

IUPAC9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C1CCC2(CCN(Cc3cnn(C)c3)CC2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.C2HF3O2/c1-14(2)20-17(23)16-4-5-18(13-24-16)6-8-22(9-7-18)12-15-10-19-21(3)11-15;3-2(4,5)1(6)7/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,20,23);(H,6,7)
InChIKeyJRLFWDRHJKGKIZ-UHFFFAOYSA-N
MW448.49 g/mol
LogP2.34
Rot. Bonds4

About 9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid

9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743173) has the molecular formula C20H31F3N4O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743173
Molecular FormulaC20H31F3N4O4
Molecular Weight448.49 g/mol
Exact Mass448.23
IUPAC Name9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C1CCC2(CCN(Cc3cnn(C)c3)CC2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.C2HF3O2/c1-14(2)20-17(23)16-4-5-18(13-24-16)6-8-22(9-7-18)12-15-10-19-21(3)11-15;3-2(4,5)1(6)7/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,20,23);(H,6,7)
InChIKeyJRLFWDRHJKGKIZ-UHFFFAOYSA-N
XLogP2.34
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 118743173) is 9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)C1CCC2(CCN(Cc3cnn(C)c3)CC2)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JRLFWDRHJKGKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.C2HF3O2/c1-14(2)20-17(23)16-4-5-18(13-24-16)6-8-22(9-7-18)12-15-10-19-21(3)11-15;3-2(4,5)1(6)7/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,20,23);(H,6,7).
What are the key properties of 9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid?
9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.49 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).