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

C23H25F6N5O6 — CID 118746762

IUPAC2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Cc1ccccn1)N1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O2.2C2HF3O2/c25-17(14-16-4-1-2-7-20-16)23-10-5-19(6-11-23)15-24(12-13-26-19)18-21-8-3-9-22-18;2*3-2(4,5)1(6)7/h1-4,7-9H,5-6,10-15H2;2*(H,6,7)
InChIKeyGEWUSAXQUOAWOL-UHFFFAOYSA-N
MW581.47 g/mol
LogP2.58
Rot. Bonds3

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

2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746762) has the molecular formula C23H25F6N5O6 and a molecular weight of 581.47 g/mol. Its IUPAC name is 2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746762
Molecular FormulaC23H25F6N5O6
Molecular Weight581.47 g/mol
Exact Mass581.17
IUPAC Name2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Cc1ccccn1)N1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O2.2C2HF3O2/c25-17(14-16-4-1-2-7-20-16)23-10-5-19(6-11-23)15-24(12-13-26-19)18-21-8-3-9-22-18;2*3-2(4,5)1(6)7/h1-4,7-9H,5-6,10-15H2;2*(H,6,7)
InChIKeyGEWUSAXQUOAWOL-UHFFFAOYSA-N
XLogP2.58
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 118746762) is 2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is O=C(Cc1ccccn1)N1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GEWUSAXQUOAWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.2C2HF3O2/c25-17(14-16-4-1-2-7-20-16)23-10-5-19(6-11-23)15-24(12-13-26-19)18-21-8-3-9-22-18;2*3-2(4,5)1(6)7/h1-4,7-9H,5-6,10-15H2;2*(H,6,7).
What are the key properties of 2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?
2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.47 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).