6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C20H27F3N4O2 — CID 118743135

IUPAC6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCCC2(CCN(c3ccc(C#N)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4.C2HF3O2/c1-15(2)12-21-8-3-6-18(13-21)7-9-22(14-18)17-5-4-16(10-19)11-20-17;3-2(4,5)1(6)7/h4-5,11,15H,3,6-9,12-14H2,1-2H3;(H,6,7)
InChIKeyZRHYAOCKEPNXJD-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.53
Rot. Bonds3

About 6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 118743135) has the molecular formula C20H27F3N4O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID118743135
Molecular FormulaC20H27F3N4O2
Molecular Weight412.46 g/mol
Exact Mass412.21
IUPAC Name6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCCC2(CCN(c3ccc(C#N)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4.C2HF3O2/c1-15(2)12-21-8-3-6-18(13-21)7-9-22(14-18)17-5-4-16(10-19)11-20-17;3-2(4,5)1(6)7/h4-5,11,15H,3,6-9,12-14H2,1-2H3;(H,6,7)
InChIKeyZRHYAOCKEPNXJD-UHFFFAOYSA-N
XLogP3.53
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 118743135) is 6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is CC(C)CN1CCCC2(CCN(c3ccc(C#N)cn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ZRHYAOCKEPNXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4.C2HF3O2/c1-15(2)12-21-8-3-6-18(13-21)7-9-22(14-18)17-5-4-16(10-19)11-20-17;3-2(4,5)1(6)7/h4-5,11,15H,3,6-9,12-14H2,1-2H3;(H,6,7).
What are the key properties of 6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 412.46 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-(2-methylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).