(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H22F4N4O4 — CID 155852021

IUPAC(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21FN4O2.C2HF3O2/c19-14-9-21-17(22-10-14)23-7-3-5-18(13-23)8-16(12-25-18)24-11-15-4-1-2-6-20-15;3-2(4,5)1(6)7/h1-2,4,6,9-10,16H,3,5,7-8,11-13H2;(H,6,7)/t16-,18-;/m0./s1
InChIKeyZPFPTXLBFLMJFJ-AKXYIILFSA-N
MW458.41 g/mol
LogP2.99
Rot. Bonds4

About (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155852021) has the molecular formula C20H22F4N4O4 and a molecular weight of 458.41 g/mol. Its IUPAC name is (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155852021
Molecular FormulaC20H22F4N4O4
Molecular Weight458.41 g/mol
Exact Mass458.16
IUPAC Name(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21FN4O2.C2HF3O2/c19-14-9-21-17(22-10-14)23-7-3-5-18(13-23)8-16(12-25-18)24-11-15-4-1-2-6-20-15;3-2(4,5)1(6)7/h1-2,4,6,9-10,16H,3,5,7-8,11-13H2;(H,6,7)/t16-,18-;/m0./s1
InChIKeyZPFPTXLBFLMJFJ-AKXYIILFSA-N
XLogP2.99
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;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

(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 171696569
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155844223
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171694988
(3S)-8-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97476702
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824461
pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827100
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155842781
8-methyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155843149
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 127021945
8-(5-fluoropyrimidin-2-yl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171696400
phenyl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97474956
8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155837695

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155852021) is (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Fc1cnc(N2CCC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is ZPFPTXLBFLMJFJ-AKXYIILFSA-N. The full InChI is InChI=1S/C18H21FN4O2.C2HF3O2/c19-14-9-21-17(22-10-14)23-7-3-5-18(13-23)8-16(12-25-18)24-11-15-4-1-2-6-20-15;3-2(4,5)1(6)7/h1-2,4,6,9-10,16H,3,5,7-8,11-13H2;(H,6,7)/t16-,18-;/m0./s1.
What are the key properties of (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 458.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).