(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C16H21F3N4O3 — CID 155839814

IUPAC(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2C[C@@H](C)[C@@]3(CCNC3=O)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c1-3-11-6-16-13(17-7-11)18-8-10(2)14(9-18)4-5-15-12(14)19;3-2(4,5)1(6)7/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,19);(H,6,7)/t10-,14-;/m1./s1
InChIKeyICCKIMIQXDPEQC-BWTUWSSMSA-N
MW374.36 g/mol
LogP1.63
Rot. Bonds2

About (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155839814) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155839814
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2C[C@@H](C)[C@@]3(CCNC3=O)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c1-3-11-6-16-13(17-7-11)18-8-10(2)14(9-18)4-5-15-12(14)19;3-2(4,5)1(6)7/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,19);(H,6,7)/t10-,14-;/m1./s1
InChIKeyICCKIMIQXDPEQC-BWTUWSSMSA-N
XLogP1.63
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155839814) is (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is CCc1cnc(N2C[C@@H](C)[C@@]3(CCNC3=O)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ICCKIMIQXDPEQC-BWTUWSSMSA-N. The full InChI is InChI=1S/C14H20N4O.C2HF3O2/c1-3-11-6-16-13(17-7-11)18-8-10(2)14(9-18)4-5-15-12(14)19;3-2(4,5)1(6)7/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,19);(H,6,7)/t10-,14-;/m1./s1.
What are the key properties of (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 374.36 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).