(2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride

C40H40Cl2F8N6O2 — CID 158296135

IUPAC(2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride
SMILESCN1CC[C@@]2(C[C@@H](F)[C@H](c3cc(-c4ccc(C(F)(F)F)cc4)ccn3)N2)C1=O.CN1CC[C@@]2(C[C@H](F)[C@H](c3cc(-c4ccc(C(F)(F)F)cc4)ccn3)N2)C1=O.Cl.Cl
InChIInChI=1S/2C20H19F4N3O.2ClH/c2*1-27-9-7-19(18(27)28)11-15(21)17(26-19)16-10-13(6-8-25-16)12-2-4-14(5-3-12)20(22,23)24;;/h2*2-6,8,10,15,17,26H,7,9,11H2,1H3;2*1H/t15-,17+,19+;15-,17-,19-;;/m01../s1
InChIKeyTXZMCNHYCCLNEP-MAQAMTRSSA-N
MW859.69 g/mol
LogP8.33
Rot. Bonds4

About (2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride

(2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride (PubChem CID 158296135) has the molecular formula C40H40Cl2F8N6O2 and a molecular weight of 859.69 g/mol. Its IUPAC name is (2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride.

Molecular Properties

Compound Name(2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride
PubChem CID158296135
Molecular FormulaC40H40Cl2F8N6O2
Molecular Weight859.69 g/mol
Exact Mass858.25
IUPAC Name(2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride
SMILESCN1CC[C@@]2(C[C@@H](F)[C@H](c3cc(-c4ccc(C(F)(F)F)cc4)ccn3)N2)C1=O.CN1CC[C@@]2(C[C@H](F)[C@H](c3cc(-c4ccc(C(F)(F)F)cc4)ccn3)N2)C1=O.Cl.Cl
InChIInChI=1S/2C20H19F4N3O.2ClH/c2*1-27-9-7-19(18(27)28)11-15(21)17(26-19)16-10-13(6-8-25-16)12-2-4-14(5-3-12)20(22,23)24;;/h2*2-6,8,10,15,17,26H,7,9,11H2,1H3;2*1H/t15-,17+,19+;15-,17-,19-;;/m01../s1
InChIKeyTXZMCNHYCCLNEP-MAQAMTRSSA-N
XLogP8.33
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.69
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride with MolForge

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Related Compounds

5-[4-[[(3S,5S)-7-cyclohexyl-3-fluoro-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]methyl]phenyl]-N-methylpyridine-2-carboxamide
CID 168279234
(2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138862
(2S,4R)-4-fluoro-1-(2-methyl-3-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140036
(2S,4R)-1-[(2R,3R)-1-acetyl-2-pyridin-3-ylpyrrolidine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140075
(2S,4R)-4-fluoro-1-[3-(6-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140306
(2S,4R)-4-fluoro-1-[3-(5-methyl-2-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140427
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide
CID 165140602
(2S,4R)-4-fluoro-1-[3-(2-methyl-4-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 169551232
(1S,3R,3aS,6aR)-5-benzyl-1-(4-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
CID 46904601
(1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
CID 46904721
5-(4-{[(3S)-7-Cyclohexyl-3-fluoro-6-oxo-1,7-diazaspiro[4.4]non-1-yl]methyl}-phenyl)-N-methylpyridine-2-carboxamide
CID 67355809
(E)-N-[(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 67367213

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride?
The IUPAC name of (2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride (CID 158296135) is (2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride.
What is the SMILES notation for (2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride?
The canonical SMILES for (2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride is CN1CC[C@@]2(C[C@@H](F)[C@H](c3cc(-c4ccc(C(F)(F)F)cc4)ccn3)N2)C1=O.CN1CC[C@@]2(C[C@H](F)[C@H](c3cc(-c4ccc(C(F)(F)F)cc4)ccn3)N2)C1=O.Cl.Cl.
What is the InChIKey of (2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride?
The InChIKey is TXZMCNHYCCLNEP-MAQAMTRSSA-N. The full InChI is InChI=1S/2C20H19F4N3O.2ClH/c2*1-27-9-7-19(18(27)28)11-15(21)17(26-19)16-10-13(6-8-25-16)12-2-4-14(5-3-12)20(22,23)24;;/h2*2-6,8,10,15,17,26H,7,9,11H2,1H3;2*1H/t15-,17+,19+;15-,17-,19-;;/m01../s1.
What are the key properties of (2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride?
(2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride has a molecular weight of 859.69 g/mol, XLogP of 8.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;(2S,3R,5R)-3-fluoro-7-methyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;dihydrochloride is sourced from PubChem (CID 158296135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).