(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C22H23F6N5O6 — CID 155824856

IUPAC(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC2(CCCN(c3cnccn3)C2)C1
InChIInChI=1S/C18H21N5O2.2C2HF3O2/c24-17(15-3-1-5-19-11-15)23-9-10-25-18(14-23)4-2-8-22(13-18)16-12-20-6-7-21-16;2*3-2(4,5)1(6)7/h1,3,5-7,11-12H,2,4,8-10,13-14H2;2*(H,6,7)
InChIKeyORXBHZFPARTQKQ-UHFFFAOYSA-N
MW567.44 g/mol
LogP2.65
Rot. Bonds2

About (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824856) has the molecular formula C22H23F6N5O6 and a molecular weight of 567.44 g/mol. Its IUPAC name is (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824856
Molecular FormulaC22H23F6N5O6
Molecular Weight567.44 g/mol
Exact Mass567.16
IUPAC Name(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC2(CCCN(c3cnccn3)C2)C1
InChIInChI=1S/C18H21N5O2.2C2HF3O2/c24-17(15-3-1-5-19-11-15)23-9-10-25-18(14-23)4-2-8-22(13-18)16-12-20-6-7-21-16;2*3-2(4,5)1(6)7/h1,3,5-7,11-12H,2,4,8-10,13-14H2;2*(H,6,7)
InChIKeyORXBHZFPARTQKQ-UHFFFAOYSA-N
XLogP2.65
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155824856) is (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC2(CCCN(c3cnccn3)C2)C1.
What is the InChIKey of (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ORXBHZFPARTQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2.2C2HF3O2/c24-17(15-3-1-5-19-11-15)23-9-10-25-18(14-23)4-2-8-22(13-18)16-12-20-6-7-21-16;2*3-2(4,5)1(6)7/h1,3,5-7,11-12H,2,4,8-10,13-14H2;2*(H,6,7).
What are the key properties of (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.44 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).