6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C21H22F3N5O2 — CID 118743146

IUPAC6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2CCC3(CCCN(c4ccccn4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5.C2HF3O2/c20-12-16-5-6-18(22-13-16)24-11-8-19(15-24)7-3-10-23(14-19)17-4-1-2-9-21-17;3-2(4,5)1(6)7/h1-2,4-6,9,13H,3,7-8,10-11,14-15H2;(H,6,7)
InChIKeyOZQSJJICQDMSDX-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.48
Rot. Bonds2

About 6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 118743146) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID118743146
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2CCC3(CCCN(c4ccccn4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5.C2HF3O2/c20-12-16-5-6-18(22-13-16)24-11-8-19(15-24)7-3-10-23(14-19)17-4-1-2-9-21-17;3-2(4,5)1(6)7/h1-2,4-6,9,13H,3,7-8,10-11,14-15H2;(H,6,7)
InChIKeyOZQSJJICQDMSDX-UHFFFAOYSA-N
XLogP3.48
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 118743146) is 6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(N2CCC3(CCCN(c4ccccn4)C3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is OZQSJJICQDMSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5.C2HF3O2/c20-12-16-5-6-18(22-13-16)24-11-8-19(15-24)7-3-10-23(14-19)17-4-1-2-9-21-17;3-2(4,5)1(6)7/h1-2,4-6,9,13H,3,7-8,10-11,14-15H2;(H,6,7).
What are the key properties of 6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 433.43 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-pyridin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).