6,6-difluoro-9-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H25F5N4O3 — CID 155857013

IUPAC6,6-difluoro-9-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESFC1(F)CCN(C2CCOCC2)CC12CCN(c1cnccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24F2N4O.C2HF3O2/c18-17(19)4-8-22(14-1-9-24-10-2-14)12-16(17)3-7-23(13-16)15-11-20-5-6-21-15;3-2(4,5)1(6)7/h5-6,11,14H,1-4,7-10,12-13H2;(H,6,7)
InChIKeyQKCJEXKTTMZMQP-UHFFFAOYSA-N
MW452.42 g/mol
LogP2.83
Rot. Bonds2

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

6,6-difluoro-9-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155857013) has the molecular formula C19H25F5N4O3 and a molecular weight of 452.42 g/mol. Its IUPAC name is 6,6-difluoro-9-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6,6-difluoro-9-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155857013
Molecular FormulaC19H25F5N4O3
Molecular Weight452.42 g/mol
Exact Mass452.18
IUPAC Name6,6-difluoro-9-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESFC1(F)CCN(C2CCOCC2)CC12CCN(c1cnccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24F2N4O.C2HF3O2/c18-17(19)4-8-22(14-1-9-24-10-2-14)12-16(17)3-7-23(13-16)15-11-20-5-6-21-15;3-2(4,5)1(6)7/h5-6,11,14H,1-4,7-10,12-13H2;(H,6,7)
InChIKeyQKCJEXKTTMZMQP-UHFFFAOYSA-N
XLogP2.83
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-9-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 6,6-difluoro-9-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155857013) is 6,6-difluoro-9-(oxan-4-yl)-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-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6,6-difluoro-9-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is FC1(F)CCN(C2CCOCC2)CC12CCN(c1cnccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6,6-difluoro-9-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is QKCJEXKTTMZMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O.C2HF3O2/c18-17(19)4-8-22(14-1-9-24-10-2-14)12-16(17)3-7-23(13-16)15-11-20-5-6-21-15;3-2(4,5)1(6)7/h5-6,11,14H,1-4,7-10,12-13H2;(H,6,7).
What are the key properties of 6,6-difluoro-9-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
6,6-difluoro-9-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 452.42 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-9-(oxan-4-yl)-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).