2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

C25H26F6N4O6 — CID 155832658

IUPAC2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCC3(CCCN(C(=O)c4ccccn4)C3)C2=O)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O2.2C2HF3O2/c1-16-6-4-7-17(23-16)14-24-13-10-21(20(24)27)9-5-12-25(15-21)19(26)18-8-2-3-11-22-18;2*3-2(4,5)1(6)7/h2-4,6-8,11H,5,9-10,12-15H2,1H3;2*(H,6,7)
InChIKeyILNTWNVISIAOLJ-UHFFFAOYSA-N
MW592.49 g/mol
LogP3.71
Rot. Bonds3

About 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832658) has the molecular formula C25H26F6N4O6 and a molecular weight of 592.49 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832658
Molecular FormulaC25H26F6N4O6
Molecular Weight592.49 g/mol
Exact Mass592.18
IUPAC Name2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCC3(CCCN(C(=O)c4ccccn4)C3)C2=O)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O2.2C2HF3O2/c1-16-6-4-7-17(23-16)14-24-13-10-21(20(24)27)9-5-12-25(15-21)19(26)18-8-2-3-11-22-18;2*3-2(4,5)1(6)7/h2-4,6-8,11H,5,9-10,12-15H2,1H3;2*(H,6,7)
InChIKeyILNTWNVISIAOLJ-UHFFFAOYSA-N
XLogP3.71
TPSA141.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97372107
9-(6-methylpyridine-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 131651209
2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155824786
9-(2-methylbenzoyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 131679704
2-(pyridin-2-ylmethyl)-7-(pyrrolidine-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 118745254
(5S)-9-(5-methylfuran-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 97372108
(5S)-9-(furan-3-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 97372094
2-[(6-methyl-2-pyridinyl)methyl]-9-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2,9-diazaspiro[4.5]decan-1-one
CID 131685243
2,8-bis(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693389
(5R)-7-[(4-propan-2-ylphenyl)methyl]-2-(pyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25309494
(5S)-2-[(3-methoxyphenyl)methyl]-7-(pyridine-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373948
7-(1-methylpyrrolo[2,3-b]pyridine-6-carbonyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175641736

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155832658) is 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CCC3(CCCN(C(=O)c4ccccn4)C3)C2=O)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ILNTWNVISIAOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.2C2HF3O2/c1-16-6-4-7-17(23-16)14-24-13-10-21(20(24)27)9-5-12-25(15-21)19(26)18-8-2-3-11-22-18;2*3-2(4,5)1(6)7/h2-4,6-8,11H,5,9-10,12-15H2,1H3;2*(H,6,7).
What are the key properties of 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 592.49 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).