pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid

C20H22F3N5O5 — CID 118743163

IUPACpyridin-3-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(c1cccnc1)N1CCOC2(COCCN(c3cncnc3)C2)C1
InChIInChI=1S/C18H21N5O3.C2HF3O2/c24-17(15-2-1-3-19-8-15)23-5-7-26-18(12-23)11-22(4-6-25-13-18)16-9-20-14-21-10-16;3-2(4,5)1(6)7/h1-3,8-10,14H,4-7,11-13H2;(H,6,7)
InChIKeyUYTNVDKBPRXUKQ-UHFFFAOYSA-N
MW469.42 g/mol
LogP1.25
Rot. Bonds2

About pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid

pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118743163) has the molecular formula C20H22F3N5O5 and a molecular weight of 469.42 g/mol. Its IUPAC name is pyridin-3-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-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118743163
Molecular FormulaC20H22F3N5O5
Molecular Weight469.42 g/mol
Exact Mass469.16
IUPAC Namepyridin-3-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(c1cccnc1)N1CCOC2(COCCN(c3cncnc3)C2)C1
InChIInChI=1S/C18H21N5O3.C2HF3O2/c24-17(15-2-1-3-19-8-15)23-5-7-26-18(12-23)11-22(4-6-25-13-18)16-9-20-14-21-10-16;3-2(4,5)1(6)7/h1-3,8-10,14H,4-7,11-13H2;(H,6,7)
InChIKeyUYTNVDKBPRXUKQ-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-3-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-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 118743163) is pyridin-3-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-3-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-3-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(c1cccnc1)N1CCOC2(COCCN(c3cncnc3)C2)C1.
What is the InChIKey of pyridin-3-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 UYTNVDKBPRXUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.C2HF3O2/c24-17(15-2-1-3-19-8-15)23-5-7-26-18(12-23)11-22(4-6-25-13-18)16-9-20-14-21-10-16;3-2(4,5)1(6)7/h1-3,8-10,14H,4-7,11-13H2;(H,6,7).
What are the key properties of pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
pyridin-3-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-3-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 118743163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).