7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C17H23F3N4O3 — CID 118743411

IUPAC7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CC3(CCN(CC4CC4)C3)CC2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-17-9-13(7-16-17)19-11-15(6-14(19)20)4-5-18(10-15)8-12-2-3-12;3-2(4,5)1(6)7/h7,9,12H,2-6,8,10-11H2,1H3;(H,6,7)
InChIKeyIZHVYMJDWTYLLN-UHFFFAOYSA-N
MW388.39 g/mol
LogP1.89
Rot. Bonds3

About 7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743411) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743411
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CC3(CCN(CC4CC4)C3)CC2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-17-9-13(7-16-17)19-11-15(6-14(19)20)4-5-18(10-15)8-12-2-3-12;3-2(4,5)1(6)7/h7,9,12H,2-6,8,10-11H2,1H3;(H,6,7)
InChIKeyIZHVYMJDWTYLLN-UHFFFAOYSA-N
XLogP1.89
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 118743411) is 7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cn1cc(N2CC3(CCN(CC4CC4)C3)CC2=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is IZHVYMJDWTYLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.C2HF3O2/c1-17-9-13(7-16-17)19-11-15(6-14(19)20)4-5-18(10-15)8-12-2-3-12;3-2(4,5)1(6)7/h7,9,12H,2-6,8,10-11H2,1H3;(H,6,7).
What are the key properties of 7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 388.39 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).