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

C19H19F4N5O4 — CID 155851132

IUPAC(4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-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](COc2cccnc2)[C@]12CCN(c1ncc(F)cn1)C2
InChIInChI=1S/C17H18FN5O2.C2HF3O2/c18-13-7-21-16(22-8-13)23-5-3-17(11-23)12(6-20-15(17)24)10-25-14-2-1-4-19-9-14;3-2(4,5)1(6)7/h1-2,4,7-9,12H,3,5-6,10-11H2,(H,20,24);(H,6,7)/t12-,17+;/m0./s1
InChIKeyLRQRBVZKFNBELH-LWHGMNCYSA-N
MW457.38 g/mol
LogP1.67
Rot. Bonds4

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

(4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155851132) has the molecular formula C19H19F4N5O4 and a molecular weight of 457.38 g/mol. Its IUPAC name is (4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155851132
Molecular FormulaC19H19F4N5O4
Molecular Weight457.38 g/mol
Exact Mass457.14
IUPAC Name(4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-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](COc2cccnc2)[C@]12CCN(c1ncc(F)cn1)C2
InChIInChI=1S/C17H18FN5O2.C2HF3O2/c18-13-7-21-16(22-8-13)23-5-3-17(11-23)12(6-20-15(17)24)10-25-14-2-1-4-19-9-14;3-2(4,5)1(6)7/h1-2,4,7-9,12H,3,5-6,10-11H2,(H,20,24);(H,6,7)/t12-,17+;/m0./s1
InChIKeyLRQRBVZKFNBELH-LWHGMNCYSA-N
XLogP1.67
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,5S)-7-(5-fluoropyrimidin-2-yl)-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-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155843326
(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
(4R,5S)-7-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155865978
(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
(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
(4R,5S)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 125250254
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-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](COc2cccnc2)[C@]12CCN(c1ncc(F)cn1)C2.
What is the InChIKey of (4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is LRQRBVZKFNBELH-LWHGMNCYSA-N. The full InChI is InChI=1S/C17H18FN5O2.C2HF3O2/c18-13-7-21-16(22-8-13)23-5-3-17(11-23)12(6-20-15(17)24)10-25-14-2-1-4-19-9-14;3-2(4,5)1(6)7/h1-2,4,7-9,12H,3,5-6,10-11H2,(H,20,24);(H,6,7)/t12-,17+;/m0./s1.
What are the key properties of (4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 457.38 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).