1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C19H27F3N4O4 — CID 155828550

IUPAC1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@@]3(C[C@H](N4CCCC4=O)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-19-11-14(10-18-19)12-20-7-5-17(13-20)9-15(4-8-23-17)21-6-2-3-16(21)22;3-2(4,5)1(6)7/h10-11,15H,2-9,12-13H2,1H3;(H,6,7)/t15-,17-;/m1./s1
InChIKeyGLKIFVXHHXODRH-SSPJITILSA-N
MW432.44 g/mol
LogP1.80
Rot. Bonds3

About 1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155828550) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155828550
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@@]3(C[C@H](N4CCCC4=O)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-19-11-14(10-18-19)12-20-7-5-17(13-20)9-15(4-8-23-17)21-6-2-3-16(21)22;3-2(4,5)1(6)7/h10-11,15H,2-9,12-13H2,1H3;(H,6,7)/t15-,17-;/m1./s1
InChIKeyGLKIFVXHHXODRH-SSPJITILSA-N
XLogP1.80
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155828550) is 1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC[C@@]3(C[C@H](N4CCCC4=O)CCO3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is GLKIFVXHHXODRH-SSPJITILSA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-19-11-14(10-18-19)12-20-7-5-17(13-20)9-15(4-8-23-17)21-6-2-3-16(21)22;3-2(4,5)1(6)7/h10-11,15H,2-9,12-13H2,1H3;(H,6,7)/t15-,17-;/m1./s1.
What are the key properties of 1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).