9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

C25H28F6N6O5S2 — CID 87058279

IUPAC9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
SMILESNC1=CCC(=S)C(S(=O)(=O)N2CCN[C@](CN3C4COCC3CC(=O)C4)(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)C2)=C1
InChIInChI=1S/C25H28F6N6O5S2/c26-24(27,28)23(39,25(29,30)31)14-8-33-21(34-9-14)22(13-37-16-6-18(38)7-17(37)11-42-10-16)12-36(4-3-35-22)44(40,41)20-5-15(32)1-2-19(20)43/h1,5,8-9,16-17,35,39H,2-4,6-7,10-13,32H2/t16?,17?,22-/m1/s1
InChIKeyRYKMZLGVJDRXLY-CNXQINBVSA-N
MW670.66 g/mol
LogP1.15
Rot. Bonds6

About 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one (PubChem CID 87058279) has the molecular formula C25H28F6N6O5S2 and a molecular weight of 670.66 g/mol. Its IUPAC name is 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
PubChem CID87058279
Molecular FormulaC25H28F6N6O5S2
Molecular Weight670.66 g/mol
Exact Mass670.15
IUPAC Name9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
SMILESNC1=CCC(=S)C(S(=O)(=O)N2CCN[C@](CN3C4COCC3CC(=O)C4)(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)C2)=C1
InChIInChI=1S/C25H28F6N6O5S2/c26-24(27,28)23(39,25(29,30)31)14-8-33-21(34-9-14)22(13-37-16-6-18(38)7-17(37)11-42-10-16)12-36(4-3-35-22)44(40,41)20-5-15(32)1-2-19(20)43/h1,5,8-9,16-17,35,39H,2-4,6-7,10-13,32H2/t16?,17?,22-/m1/s1
InChIKeyRYKMZLGVJDRXLY-CNXQINBVSA-N
XLogP1.15
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.66
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one (CID 87058279) is 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one is NC1=CCC(=S)C(S(=O)(=O)N2CCN[C@](CN3C4COCC3CC(=O)C4)(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)C2)=C1.
What is the InChIKey of 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is RYKMZLGVJDRXLY-CNXQINBVSA-N. The full InChI is InChI=1S/C25H28F6N6O5S2/c26-24(27,28)23(39,25(29,30)31)14-8-33-21(34-9-14)22(13-37-16-6-18(38)7-17(37)11-42-10-16)12-36(4-3-35-22)44(40,41)20-5-15(32)1-2-19(20)43/h1,5,8-9,16-17,35,39H,2-4,6-7,10-13,32H2/t16?,17?,22-/m1/s1.
What are the key properties of 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 670.66 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 87058279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).