6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H25F8N5O4 — CID 118745922

IUPAC6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC(F)(F)C3(CCN(c4cccnc4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23F2N5.2C2HF3O2/c1-23-11-15(9-22-23)12-24-7-5-18(19,20)17(13-24)4-8-25(14-17)16-3-2-6-21-10-16;2*3-2(4,5)1(6)7/h2-3,6,9-11H,4-5,7-8,12-14H2,1H3;2*(H,6,7)
InChIKeyMPGVGHLGEJGXRC-UHFFFAOYSA-N
MW575.46 g/mol
LogP3.82
Rot. Bonds3

About 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745922) has the molecular formula C22H25F8N5O4 and a molecular weight of 575.46 g/mol. Its IUPAC name is 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-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-pyridin-3-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745922
Molecular FormulaC22H25F8N5O4
Molecular Weight575.46 g/mol
Exact Mass575.18
IUPAC Name6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC(F)(F)C3(CCN(c4cccnc4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23F2N5.2C2HF3O2/c1-23-11-15(9-22-23)12-24-7-5-18(19,20)17(13-24)4-8-25(14-17)16-3-2-6-21-10-16;2*3-2(4,5)1(6)7/h2-3,6,9-11H,4-5,7-8,12-14H2,1H3;2*(H,6,7)
InChIKeyMPGVGHLGEJGXRC-UHFFFAOYSA-N
XLogP3.82
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-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-pyridin-3-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-pyridin-3-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745922) is 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-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-pyridin-3-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-pyridin-3-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCC(F)(F)C3(CCN(c4cccnc4)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-pyridin-3-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MPGVGHLGEJGXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5.2C2HF3O2/c1-23-11-15(9-22-23)12-24-7-5-18(19,20)17(13-24)4-8-25(14-17)16-3-2-6-21-10-16;2*3-2(4,5)1(6)7/h2-3,6,9-11H,4-5,7-8,12-14H2,1H3;2*(H,6,7).
What are the key properties of 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.46 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).