(5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C19H24F3N3O4 — CID 155837081

IUPAC(5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(C(=O)c2cccnc2)CCC[C@]12CCC(=O)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O2.C2HF3O2/c1-3-14-17(9-7-15(21)19(17)2)8-5-11-20(14)16(22)13-6-4-10-18-12-13;3-2(4,5)1(6)7/h4,6,10,12,14H,3,5,7-9,11H2,1-2H3;(H,6,7)/t14-,17-;/m0./s1
InChIKeyQVNLJMJIQGNDFR-RVXRQPKJSA-N
MW415.41 g/mol
LogP2.72
Rot. Bonds2

About (5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

(5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155837081) has the molecular formula C19H24F3N3O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is (5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155837081
Molecular FormulaC19H24F3N3O4
Molecular Weight415.41 g/mol
Exact Mass415.17
IUPAC Name(5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(C(=O)c2cccnc2)CCC[C@]12CCC(=O)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O2.C2HF3O2/c1-3-14-17(9-7-15(21)19(17)2)8-5-11-20(14)16(22)13-6-4-10-18-12-13;3-2(4,5)1(6)7/h4,6,10,12,14H,3,5,7-9,11H2,1-2H3;(H,6,7)/t14-,17-;/m0./s1
InChIKeyQVNLJMJIQGNDFR-RVXRQPKJSA-N
XLogP2.72
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829364
(5S,10S)-10-ethyl-1-methyl-9-(pyrazine-2-carbonyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97375565
(5S,10S)-10-ethyl-1-methyl-9-(2-methylfuran-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97375561
(5S,10R)-10-ethyl-1-methyl-9-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-1,9-diazaspiro[4.5]decan-2-one
CID 131684137
(5S,9S)-2,9-dimethyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155847909
(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155831092
(2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155845554
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155862365
[7-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 171692392
[(3R,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155860527
1-[1-(pyridine-3-carbonyl)piperidin-2-yl]propan-2-one
CID 79548958
1-ethyl-8-(pyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97493701

Frequently Asked Questions

What is the IUPAC name of (5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155837081) is (5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CC[C@@H]1N(C(=O)c2cccnc2)CCC[C@]12CCC(=O)N2C.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is QVNLJMJIQGNDFR-RVXRQPKJSA-N. The full InChI is InChI=1S/C17H23N3O2.C2HF3O2/c1-3-14-17(9-7-15(21)19(17)2)8-5-11-20(14)16(22)13-6-4-10-18-12-13;3-2(4,5)1(6)7/h4,6,10,12,14H,3,5,7-9,11H2,1-2H3;(H,6,7)/t14-,17-;/m0./s1.
What are the key properties of (5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
(5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 415.41 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).