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

C18H22F3N3O6S — CID 155831381

IUPAC(4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NC[C@@H](COc2ccccn2)[C@]12CCN(S(=O)(=O)C1CC1)C2
InChIInChI=1S/C16H21N3O4S.C2HF3O2/c20-15-16(6-8-19(11-16)24(21,22)13-4-5-13)12(9-18-15)10-23-14-3-1-2-7-17-14;3-2(4,5)1(6)7/h1-3,7,12-13H,4-6,8-11H2,(H,18,20);(H,6,7)/t12-,16+;/m0./s1
InChIKeyDPUVBOSHATYLQO-CVHDTDHSSA-N
MW465.45 g/mol
LogP1.02
Rot. Bonds5

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

(4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155831381) has the molecular formula C18H22F3N3O6S and a molecular weight of 465.45 g/mol. Its IUPAC name is (4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155831381
Molecular FormulaC18H22F3N3O6S
Molecular Weight465.45 g/mol
Exact Mass465.12
IUPAC Name(4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NC[C@@H](COc2ccccn2)[C@]12CCN(S(=O)(=O)C1CC1)C2
InChIInChI=1S/C16H21N3O4S.C2HF3O2/c20-15-16(6-8-19(11-16)24(21,22)13-4-5-13)12(9-18-15)10-23-14-3-1-2-7-17-14;3-2(4,5)1(6)7/h1-3,7,12-13H,4-6,8-11H2,(H,18,20);(H,6,7)/t12-,16+;/m0./s1
InChIKeyDPUVBOSHATYLQO-CVHDTDHSSA-N
XLogP1.02
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-4-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155832919
(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
(4S,5R)-7-methyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124814377
(4R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 171695069
2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155859813
2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155851762
(4S,5S)-7-(furan-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97482590
(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
8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692801
(4R,5S)-7-[(5-methylfuran-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97485564
(4R,5R)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124818084

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155831381) is (4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NC[C@@H](COc2ccccn2)[C@]12CCN(S(=O)(=O)C1CC1)C2.
What is the InChIKey of (4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is DPUVBOSHATYLQO-CVHDTDHSSA-N. The full InChI is InChI=1S/C16H21N3O4S.C2HF3O2/c20-15-16(6-8-19(11-16)24(21,22)13-4-5-13)12(9-18-15)10-23-14-3-1-2-7-17-14;3-2(4,5)1(6)7/h1-3,7,12-13H,4-6,8-11H2,(H,18,20);(H,6,7)/t12-,16+;/m0./s1.
What are the key properties of (4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 465.45 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-7-cyclopropylsulfonyl-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).