6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)

C26H26F9N5O7 — CID 155824721

IUPAC6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cccc(NC2COC3(CCCN(Cc4cccnc4)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/C20H23N5O.3C2HF3O2/c21-11-17-5-1-6-19(23-17)24-18-10-20(26-14-18)7-3-9-25(15-20)13-16-4-2-8-22-12-16;3*3-2(4,5)1(6)7/h1-2,4-6,8,12,18H,3,7,9-10,13-15H2,(H,23,24);3*(H,6,7)
InChIKeyMZEQCLFUVQLINN-UHFFFAOYSA-N
MW691.50 g/mol
LogP4.48
Rot. Bonds4

About 6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)

6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155824721) has the molecular formula C26H26F9N5O7 and a molecular weight of 691.50 g/mol. Its IUPAC name is 6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)
PubChem CID155824721
Molecular FormulaC26H26F9N5O7
Molecular Weight691.50 g/mol
Exact Mass691.17
IUPAC Name6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cccc(NC2COC3(CCCN(Cc4cccnc4)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/C20H23N5O.3C2HF3O2/c21-11-17-5-1-6-19(23-17)24-18-10-20(26-14-18)7-3-9-25(15-20)13-16-4-2-8-22-12-16;3*3-2(4,5)1(6)7/h1-2,4-6,8,12,18H,3,7,9-10,13-15H2,(H,23,24);3*(H,6,7)
InChIKeyMZEQCLFUVQLINN-UHFFFAOYSA-N
XLogP4.48
TPSA185.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.50
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171696681
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
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
6-[[7-(furan-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile
CID 131640132
N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131652690
(3S,5S)-9-benzyl-N-pyrazin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124520719
3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155842690
6-[[(3R,5S)-7-(cyclopropylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile
CID 97371072
(3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171695613
(3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155863457
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

Frequently Asked Questions

What is the IUPAC name of 6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) is N#Cc1cccc(NC2COC3(CCCN(Cc4cccnc4)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-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is MZEQCLFUVQLINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.3C2HF3O2/c21-11-17-5-1-6-19(23-17)24-18-10-20(26-14-18)7-3-9-25(15-20)13-16-4-2-8-22-12-16;3*3-2(4,5)1(6)7/h1-2,4-6,8,12,18H,3,7,9-10,13-15H2,(H,23,24);3*(H,6,7).
What are the key properties of 6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)?
6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 691.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).