2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C21H25F3N4O4 — CID 171696146

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC2(CCN(Cc3ccccn3)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.C2HF3O2/c1-14-17(15(2)25-21-14)11-23-13-19(9-18(23)24)6-8-22(12-19)10-16-5-3-4-7-20-16;3-2(4,5)1(6)7/h3-5,7H,6,8-13H2,1-2H3;(H,6,7)
InChIKeyPSLAVCCUXJFSMC-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.94
Rot. Bonds4

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 171696146) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID171696146
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC2(CCN(Cc3ccccn3)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.C2HF3O2/c1-14-17(15(2)25-21-14)11-23-13-19(9-18(23)24)6-8-22(12-19)10-16-5-3-4-7-20-16;3-2(4,5)1(6)7/h3-5,7H,6,8-13H2,1-2H3;(H,6,7)
InChIKeyPSLAVCCUXJFSMC-UHFFFAOYSA-N
XLogP2.94
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3,5-dimethyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 171688693
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97374212
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131657386
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131648152
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72919828
2-ethyl-N,N-dimethyl-3-oxo-10-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155833183
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155867531
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97374214
7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 171696458
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 72931062
2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679025
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 171696146) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CC2(CCN(Cc3ccccn3)C2)CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is PSLAVCCUXJFSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.C2HF3O2/c1-14-17(15(2)25-21-14)11-23-13-19(9-18(23)24)6-8-22(12-19)10-16-5-3-4-7-20-16;3-2(4,5)1(6)7/h3-5,7H,6,8-13H2,1-2H3;(H,6,7).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).