[2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate

C19H19F3N7O2S- — CID 139343764

IUPAC[2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate
SMILESO=S([O-])CN1CCC2(CC1)CN(c1ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n1)C2
InChIInChI=1S/C19H20F3N7O2S/c20-19(21,22)14-9-29-13(7-25-16(29)8-24-14)17-23-4-1-15(26-17)28-10-18(11-28)2-5-27(6-3-18)12-32(30)31/h1,4,7-9H,2-3,5-6,10-12H2,(H,30,31)/p-1
InChIKeyUXJPSFBRVZFYDU-UHFFFAOYSA-M
MW466.47 g/mol
LogP1.94
Rot. Bonds4

About [2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate

[2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate (PubChem CID 139343764) has the molecular formula C19H19F3N7O2S- and a molecular weight of 466.47 g/mol. Its IUPAC name is [2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate.

Molecular Properties

Compound Name[2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate
PubChem CID139343764
Molecular FormulaC19H19F3N7O2S-
Molecular Weight466.47 g/mol
Exact Mass466.13
IUPAC Name[2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate
SMILESO=S([O-])CN1CCC2(CC1)CN(c1ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n1)C2
InChIInChI=1S/C19H20F3N7O2S/c20-19(21,22)14-9-29-13(7-25-16(29)8-24-14)17-23-4-1-15(26-17)28-10-18(11-28)2-5-27(6-3-18)12-32(30)31/h1,4,7-9H,2-3,5-6,10-12H2,(H,30,31)/p-1
InChIKeyUXJPSFBRVZFYDU-UHFFFAOYSA-M
XLogP1.94
TPSA102.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate?
The IUPAC name of [2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate (CID 139343764) is [2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate.
What is the SMILES notation for [2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate?
The canonical SMILES for [2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate is O=S([O-])CN1CCC2(CC1)CN(c1ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n1)C2.
What is the InChIKey of [2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate?
The InChIKey is UXJPSFBRVZFYDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20F3N7O2S/c20-19(21,22)14-9-29-13(7-25-16(29)8-24-14)17-23-4-1-15(26-17)28-10-18(11-28)2-5-27(6-3-18)12-32(30)31/h1,4,7-9H,2-3,5-6,10-12H2,(H,30,31)/p-1.
What are the key properties of [2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate?
[2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate has a molecular weight of 466.47 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate is sourced from PubChem (CID 139343764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).