6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C18H20F6N4O5 — CID 118745650

IUPAC6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cccc(N2CCCC3(CNCCO3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O.2C2HF3O2/c15-9-12-3-1-4-13(17-12)18-7-2-5-14(11-18)10-16-6-8-19-14;2*3-2(4,5)1(6)7/h1,3-4,16H,2,5-8,10-11H2;2*(H,6,7)
InChIKeyQELJCQVFMXPRES-UHFFFAOYSA-N
MW486.37 g/mol
LogP2.18
Rot. Bonds1

About 6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)

6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745650) has the molecular formula C18H20F6N4O5 and a molecular weight of 486.37 g/mol. Its IUPAC name is 6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745650
Molecular FormulaC18H20F6N4O5
Molecular Weight486.37 g/mol
Exact Mass486.13
IUPAC Name6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cccc(N2CCCC3(CNCCO3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O.2C2HF3O2/c15-9-12-3-1-4-13(17-12)18-7-2-5-14(11-18)10-16-6-8-19-14;2*3-2(4,5)1(6)7/h1,3-4,16H,2,5-8,10-11H2;2*(H,6,7)
InChIKeyQELJCQVFMXPRES-UHFFFAOYSA-N
XLogP2.18
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 118745650) is 6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1cccc(N2CCCC3(CNCCO3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QELJCQVFMXPRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O.2C2HF3O2/c15-9-12-3-1-4-13(17-12)18-7-2-5-14(11-18)10-16-6-8-19-14;2*3-2(4,5)1(6)7/h1,3-4,16H,2,5-8,10-11H2;2*(H,6,7).
What are the key properties of 6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 486.37 g/mol, XLogP of 2.18, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).