6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H23F5N6O2 — CID 118743272

IUPAC6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC(F)(F)C2(CCN(c3cnccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22F2N6.C2HF3O2/c1-23-9-6-22-15(23)11-24-7-3-17(18,19)16(12-24)2-8-25(13-16)14-10-20-4-5-21-14;3-2(4,5)1(6)7/h4-6,9-10H,2-3,7-8,11-13H2,1H3;(H,6,7)
InChIKeyRJZYZHVXJOFZEJ-UHFFFAOYSA-N
MW462.42 g/mol
LogP2.58
Rot. Bonds3

About 6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118743272) has the molecular formula C19H23F5N6O2 and a molecular weight of 462.42 g/mol. Its IUPAC name is 6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118743272
Molecular FormulaC19H23F5N6O2
Molecular Weight462.42 g/mol
Exact Mass462.18
IUPAC Name6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC(F)(F)C2(CCN(c3cnccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22F2N6.C2HF3O2/c1-23-9-6-22-15(23)11-24-7-3-17(18,19)16(12-24)2-8-25(13-16)14-10-20-4-5-21-14;3-2(4,5)1(6)7/h4-6,9-10H,2-3,7-8,11-13H2,1H3;(H,6,7)
InChIKeyRJZYZHVXJOFZEJ-UHFFFAOYSA-N
XLogP2.58
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118743272) is 6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC(F)(F)C2(CCN(c3cnccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is RJZYZHVXJOFZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6.C2HF3O2/c1-23-9-6-22-15(23)11-24-7-3-17(18,19)16(12-24)2-8-25(13-16)14-10-20-4-5-21-14;3-2(4,5)1(6)7/h4-6,9-10H,2-3,7-8,11-13H2,1H3;(H,6,7).
What are the key properties of 6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 462.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-9-[(1-methylimidazol-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).