(4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C20H24F3N3O6 — CID 155865978

IUPAC(4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC(O)C1)N1CC[C@]2(C1)C(=O)NC[C@@H]2COc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O4.C2HF3O2/c22-14-6-12(7-14)16(23)21-5-3-18(11-21)13(8-20-17(18)24)10-25-15-2-1-4-19-9-15;3-2(4,5)1(6)7/h1-2,4,9,12-14,22H,3,5-8,10-11H2,(H,20,24);(H,6,7)/t12?,13-,14?,18-;/m1./s1
InChIKeyPCTFEUIDQCDJLB-AFAFEANISA-N
MW459.42 g/mol
LogP0.83
Rot. Bonds4

About (4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

(4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155865978) has the molecular formula C20H24F3N3O6 and a molecular weight of 459.42 g/mol. Its IUPAC name is (4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155865978
Molecular FormulaC20H24F3N3O6
Molecular Weight459.42 g/mol
Exact Mass459.16
IUPAC Name(4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC(O)C1)N1CC[C@]2(C1)C(=O)NC[C@@H]2COc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O4.C2HF3O2/c22-14-6-12(7-14)16(23)21-5-3-18(11-21)13(8-20-17(18)24)10-25-15-2-1-4-19-9-15;3-2(4,5)1(6)7/h1-2,4,9,12-14,22H,3,5-8,10-11H2,(H,20,24);(H,6,7)/t12?,13-,14?,18-;/m1./s1
InChIKeyPCTFEUIDQCDJLB-AFAFEANISA-N
XLogP0.83
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155851132
(4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155848909
(4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155843326
(4R,5S)-4-(pyridin-3-yloxymethyl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155862161
(4S,5S)-7-(cyclopropylmethyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97482737
(4S,5S)-7-(pyridin-3-ylmethyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97483654
(4R,5R)-N,N-dimethyl-1-oxo-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonane-7-sulfonamide
CID 124798897
(4S,5S)-7-(2-fluoropyridine-4-carbonyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155866871
(3-hydroxycyclobutyl)-[(5R,9R)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 171685851
(4R,5S)-7-(furan-3-ylmethyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97485283
(4R,5S)-7-(pyridin-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693538
(4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155831381

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155865978) is (4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is O=C(C1CC(O)C1)N1CC[C@]2(C1)C(=O)NC[C@@H]2COc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is PCTFEUIDQCDJLB-AFAFEANISA-N. The full InChI is InChI=1S/C18H23N3O4.C2HF3O2/c22-14-6-12(7-14)16(23)21-5-3-18(11-21)13(8-20-17(18)24)10-25-15-2-1-4-19-9-15;3-2(4,5)1(6)7/h1-2,4,9,12-14,22H,3,5-8,10-11H2,(H,20,24);(H,6,7)/t12?,13-,14?,18-;/m1./s1.
What are the key properties of (4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 459.42 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).