pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid

C20H22F3N5O4 — CID 155844882

IUPACpyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC2(CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C18H21N5O2.C2HF3O2/c24-16(15-3-1-6-19-13-15)23-11-12-25-18(14-23)4-9-22(10-5-18)17-20-7-2-8-21-17;3-2(4,5)1(6)7/h1-3,6-8,13H,4-5,9-12,14H2;(H,6,7)
InChIKeyOXASQCOIDZNEBX-UHFFFAOYSA-N
MW453.42 g/mol
LogP2.02
Rot. Bonds2

About pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid

pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155844882) has the molecular formula C20H22F3N5O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155844882
Molecular FormulaC20H22F3N5O4
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Namepyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC2(CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C18H21N5O2.C2HF3O2/c24-16(15-3-1-6-19-13-15)23-11-12-25-18(14-23)4-9-22(10-5-18)17-20-7-2-8-21-17;3-2(4,5)1(6)7/h1-3,6-8,13H,4-5,9-12,14H2;(H,6,7)
InChIKeyOXASQCOIDZNEBX-UHFFFAOYSA-N
XLogP2.02
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827533
[9-(5-methylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone
CID 97450891
6-oxa-9-azaspiro[4.5]decan-9-yl(pyridin-3-yl)methanone
CID 97232335
[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155848821
[3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155857322
pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155861245
furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745048
[(6R)-4-methyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-pyridin-3-ylmethanone
CID 97494589
[2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841616
9-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155860242
pyridin-3-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone
CID 134072843
[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
CID 134072870

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155844882) is pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC2(CCN(c3ncccn3)CC2)C1.
What is the InChIKey of pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OXASQCOIDZNEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2.C2HF3O2/c24-16(15-3-1-6-19-13-15)23-11-12-25-18(14-23)4-9-22(10-5-18)17-20-7-2-8-21-17;3-2(4,5)1(6)7/h1-3,6-8,13H,4-5,9-12,14H2;(H,6,7).
What are the key properties of pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 453.42 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).