7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)

C21H23F6N5O5 — CID 118746770

IUPAC7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(CC(=O)N(c3ccccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O.2C2HF3O2/c1-20-9-7-19-15(20)11-21-8-5-17(12-21)10-16(23)22(13-17)14-4-2-3-6-18-14;2*3-2(4,5)1(6)7/h2-4,6-7,9H,5,8,10-13H2,1H3;2*(H,6,7)
InChIKeyROAXHMSWFIMPCR-UHFFFAOYSA-N
MW539.43 g/mol
LogP2.71
Rot. Bonds3

About 7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)

7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746770) has the molecular formula C21H23F6N5O5 and a molecular weight of 539.43 g/mol. Its IUPAC name is 7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746770
Molecular FormulaC21H23F6N5O5
Molecular Weight539.43 g/mol
Exact Mass539.16
IUPAC Name7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(CC(=O)N(c3ccccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O.2C2HF3O2/c1-20-9-7-19-15(20)11-21-8-5-17(12-21)10-16(23)22(13-17)14-4-2-3-6-18-14;2*3-2(4,5)1(6)7/h2-4,6-7,9H,5,8,10-13H2,1H3;2*(H,6,7)
InChIKeyROAXHMSWFIMPCR-UHFFFAOYSA-N
XLogP2.71
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 118746770) is 7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2(CC(=O)N(c3ccccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ROAXHMSWFIMPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O.2C2HF3O2/c1-20-9-7-19-15(20)11-21-8-5-17(12-21)10-16(23)22(13-17)14-4-2-3-6-18-14;2*3-2(4,5)1(6)7/h2-4,6-7,9H,5,8,10-13H2,1H3;2*(H,6,7).
What are the key properties of 7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?
7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.43 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).