6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)

C25H24F9N5O7 — CID 155838095

IUPAC6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cccc(NC2COC3(CCN(Cc4ccccn4)C3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O.3C2HF3O2/c20-11-15-5-3-6-18(22-15)23-17-10-19(25-13-17)7-9-24(14-19)12-16-4-1-2-8-21-16;3*3-2(4,5)1(6)7/h1-6,8,17H,7,9-10,12-14H2,(H,22,23);3*(H,6,7)
InChIKeyWRGQPMGPLPXIEE-UHFFFAOYSA-N
MW677.48 g/mol
LogP4.09
Rot. Bonds4

About 6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)

6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155838095) has the molecular formula C25H24F9N5O7 and a molecular weight of 677.48 g/mol. Its IUPAC name is 6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)
PubChem CID155838095
Molecular FormulaC25H24F9N5O7
Molecular Weight677.48 g/mol
Exact Mass677.15
IUPAC Name6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cccc(NC2COC3(CCN(Cc4ccccn4)C3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O.3C2HF3O2/c20-11-15-5-3-6-18(22-15)23-17-10-19(25-13-17)7-9-24(14-19)12-16-4-1-2-8-21-16;3*3-2(4,5)1(6)7/h1-6,8,17H,7,9-10,12-14H2,(H,22,23);3*(H,6,7)
InChIKeyWRGQPMGPLPXIEE-UHFFFAOYSA-N
XLogP4.09
TPSA185.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.48
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)
CID 155824721
9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695401
6-[[7-(furan-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile
CID 131640132
6-[[(3R,5S)-7-(cyclopropylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile
CID 97371072
(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 171696435
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
6-[[9-(furan-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile
CID 131652029
7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171689944
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171694988
(5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155846143
(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155852730
6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile
CID 98777988

Frequently Asked Questions

What is the IUPAC name of 6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) (CID 155838095) is 6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) is N#Cc1cccc(NC2COC3(CCN(Cc4ccccn4)C3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is WRGQPMGPLPXIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.3C2HF3O2/c20-11-15-5-3-6-18(22-15)23-17-10-19(25-13-17)7-9-24(14-19)12-16-4-1-2-8-21-16;3*3-2(4,5)1(6)7/h1-6,8,17H,7,9-10,12-14H2,(H,22,23);3*(H,6,7).
What are the key properties of 6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)?
6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 677.48 g/mol, XLogP of 4.09, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).