6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C24H23F6N5O5 — CID 118746553

About 6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746553) has the molecular formula C24H23F6N5O5 and a molecular weight of 575.47 g/mol. Its IUPAC name is 6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746553
• Molecular Formula: C24H23F6N5O5
• Molecular Weight: 575.47 g/mol
• Exact Mass: 575.16
• IUPAC Name: 6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1ccc(N2CCC3(CCC(=O)N3Cc3cccnc3)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21N5O.2C2HF3O2/c21-12-16-3-4-18(23-14-16)24-10-7-20(8-11-24)6-5-19(26)25(20)15-17-2-1-9-22-13-17;2*3-2(4,5)1(6)7/h1-4,9,13-14H,5-8,10-11,15H2;2*(H,6,7)
• InChIKey: KKGIWXWOOUGPLY-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 118746553) is 6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1ccc(N2CCC3(CCC(=O)N3Cc3cccnc3)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KKGIWXWOOUGPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O.2C2HF3O2/c21-12-16-3-4-18(23-14-16)24-10-7-20(8-11-24)6-5-19(26)25(20)15-17-2-1-9-22-13-17;2*3-2(4,5)1(6)7/h1-4,9,13-14H,5-8,10-11,15H2;2*(H,6,7).

What are the key properties of 6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.47 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).