2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid

C19H29F3N4O5 — CID 155824194

IUPAC2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NC1COCCC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-20-10-14(9-18-20)11-21-6-3-17(4-7-21)5-8-24-12-15(17)19-16(22)13-23-2;3-2(4,5)1(6)7/h9-10,15H,3-8,11-13H2,1-2H3,(H,19,22);(H,6,7)
InChIKeyYCRVBROTSOKMEN-UHFFFAOYSA-N
MW450.46 g/mol
LogP1.19
Rot. Bonds5

About 2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid

2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155824194) has the molecular formula C19H29F3N4O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155824194
Molecular FormulaC19H29F3N4O5
Molecular Weight450.46 g/mol
Exact Mass450.21
IUPAC Name2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NC1COCCC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-20-10-14(9-18-20)11-21-6-3-17(4-7-21)5-8-24-12-15(17)19-16(22)13-23-2;3-2(4,5)1(6)7/h9-10,15H,3-8,11-13H2,1-2H3,(H,19,22);(H,6,7)
InChIKeyYCRVBROTSOKMEN-UHFFFAOYSA-N
XLogP1.19
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155824194) is 2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid is COCC(=O)NC1COCCC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YCRVBROTSOKMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3.C2HF3O2/c1-20-10-14(9-18-20)11-21-6-3-17(4-7-21)5-8-24-12-15(17)19-16(22)13-23-2;3-2(4,5)1(6)7/h9-10,15H,3-8,11-13H2,1-2H3,(H,19,22);(H,6,7).
What are the key properties of 2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid?
2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).