pyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid

C20H22F3N5O5 — CID 118743167

IUPACpyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCOC2(COCCN(c3cncnc3)C2)C1
InChIInChI=1S/C18H21N5O3.C2HF3O2/c24-17(15-1-3-19-4-2-15)23-6-8-26-18(12-23)11-22(5-7-25-13-18)16-9-20-14-21-10-16;3-2(4,5)1(6)7/h1-4,9-10,14H,5-8,11-13H2;(H,6,7)
InChIKeyKVPUQIFLKWHOQK-UHFFFAOYSA-N
MW469.42 g/mol
LogP1.25
Rot. Bonds2

About pyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid

pyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118743167) has the molecular formula C20H22F3N5O5 and a molecular weight of 469.42 g/mol. Its IUPAC name is pyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118743167
Molecular FormulaC20H22F3N5O5
Molecular Weight469.42 g/mol
Exact Mass469.16
IUPAC Namepyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCOC2(COCCN(c3cncnc3)C2)C1
InChIInChI=1S/C18H21N5O3.C2HF3O2/c24-17(15-1-3-19-4-2-15)23-6-8-26-18(12-23)11-22(5-7-25-13-18)16-9-20-14-21-10-16;3-2(4,5)1(6)7/h1-4,9-10,14H,5-8,11-13H2;(H,6,7)
InChIKeyKVPUQIFLKWHOQK-UHFFFAOYSA-N
XLogP1.25
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 118743167) is pyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCOC2(COCCN(c3cncnc3)C2)C1.
What is the InChIKey of pyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is KVPUQIFLKWHOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.C2HF3O2/c24-17(15-1-3-19-4-2-15)23-6-8-26-18(12-23)11-22(5-7-25-13-18)16-9-20-14-21-10-16;3-2(4,5)1(6)7/h1-4,9-10,14H,5-8,11-13H2;(H,6,7).
What are the key properties of pyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
pyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 469.42 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).