6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H24F8N6O4 — CID 118746337

IUPAC6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC(F)(F)C3(CCN(c4cnccn4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22F2N6.2C2HF3O2/c1-23-10-14(8-22-23)11-24-6-3-17(18,19)16(12-24)2-7-25(13-16)15-9-20-4-5-21-15;2*3-2(4,5)1(6)7/h4-5,8-10H,2-3,6-7,11-13H2,1H3;2*(H,6,7)
InChIKeyDXKGJRYMPIAHOT-UHFFFAOYSA-N
MW576.45 g/mol
LogP3.21
Rot. Bonds3

About 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746337) has the molecular formula C21H24F8N6O4 and a molecular weight of 576.45 g/mol. Its IUPAC name is 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746337
Molecular FormulaC21H24F8N6O4
Molecular Weight576.45 g/mol
Exact Mass576.17
IUPAC Name6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC(F)(F)C3(CCN(c4cnccn4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22F2N6.2C2HF3O2/c1-23-10-14(8-22-23)11-24-6-3-17(18,19)16(12-24)2-7-25(13-16)15-9-20-4-5-21-15;2*3-2(4,5)1(6)7/h4-5,8-10H,2-3,6-7,11-13H2,1H3;2*(H,6,7)
InChIKeyDXKGJRYMPIAHOT-UHFFFAOYSA-N
XLogP3.21
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(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-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746337) is 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCC(F)(F)C3(CCN(c4cnccn4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DXKGJRYMPIAHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6.2C2HF3O2/c1-23-10-14(8-22-23)11-24-6-3-17(18,19)16(12-24)2-7-25(13-16)15-9-20-4-5-21-15;2*3-2(4,5)1(6)7/h4-5,8-10H,2-3,6-7,11-13H2,1H3;2*(H,6,7).
What are the key properties of 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).