(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C18H22F3N3O4 — CID 155831092

IUPAC(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC[C@]2(CN(C(=O)c3cccnc3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2.C2HF3O2/c1-3-18-8-6-16(15(18)21)11-19(10-12(16)2)14(20)13-5-4-7-17-9-13;3-2(4,5)1(6)7/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3;(H,6,7)/t12-,16-;/m1./s1
InChIKeyHCXPYWFWUWHJHW-VQZRABBESA-N
MW401.39 g/mol
LogP2.05
Rot. Bonds2

About (5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155831092) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is (5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155831092
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Name(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC[C@]2(CN(C(=O)c3cccnc3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2.C2HF3O2/c1-3-18-8-6-16(15(18)21)11-19(10-12(16)2)14(20)13-5-4-7-17-9-13;3-2(4,5)1(6)7/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3;(H,6,7)/t12-,16-;/m1./s1
InChIKeyHCXPYWFWUWHJHW-VQZRABBESA-N
XLogP2.05
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471715
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155852093
(5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 127023256
(5R,9R)-9-methyl-7-(oxolane-3-carbonyl)-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155865558
2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155824786
(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124893271
2-ethyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 171697221
2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155855707
(2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155845554
(5S,9S)-7-(6-ethylpyridine-3-carbonyl)-2-(2-methoxyethyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131687891
3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644170

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is CCN1CC[C@]2(CN(C(=O)c3cccnc3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is HCXPYWFWUWHJHW-VQZRABBESA-N. The full InChI is InChI=1S/C16H21N3O2.C2HF3O2/c1-3-18-8-6-16(15(18)21)11-19(10-12(16)2)14(20)13-5-4-7-17-9-13;3-2(4,5)1(6)7/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3;(H,6,7)/t12-,16-;/m1./s1.
What are the key properties of (5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 401.39 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).