9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[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 87058305

IUPAC9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[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(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)[C@@H](CN3C4COCC3CC(=O)C4)C2)=C1
InChIInChI=1S/C25H28F6N6O5S2/c26-24(27,28)23(39,25(29,30)31)14-8-33-22(34-9-14)36-4-3-35(44(40,41)21-5-15(32)1-2-20(21)43)10-18(36)11-37-16-6-19(38)7-17(37)13-42-12-16/h1,5,8-9,16-18,39H,2-4,6-7,10-13,32H2/t16?,17?,18-/m1/s1
InChIKeyLIQHQHJNHLHPTR-DAWZGUTISA-N
MW670.66 g/mol
LogP1.54
Rot. Bonds6

About 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[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-1-[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 87058305) 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-1-[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-1-[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 CID87058305
Molecular FormulaC25H28F6N6O5S2
Molecular Weight670.66 g/mol
Exact Mass670.15
IUPAC Name9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[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(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)[C@@H](CN3C4COCC3CC(=O)C4)C2)=C1
InChIInChI=1S/C25H28F6N6O5S2/c26-24(27,28)23(39,25(29,30)31)14-8-33-22(34-9-14)36-4-3-35(44(40,41)21-5-15(32)1-2-20(21)43)10-18(36)11-37-16-6-19(38)7-17(37)13-42-12-16/h1,5,8-9,16-18,39H,2-4,6-7,10-13,32H2/t16?,17?,18-/m1/s1
InChIKeyLIQHQHJNHLHPTR-DAWZGUTISA-N
XLogP1.54
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.66
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-1-[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-1-[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 87058305) is 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[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-1-[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-1-[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(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)[C@@H](CN3C4COCC3CC(=O)C4)C2)=C1.
What is the InChIKey of 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[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 LIQHQHJNHLHPTR-DAWZGUTISA-N. The full InChI is InChI=1S/C25H28F6N6O5S2/c26-24(27,28)23(39,25(29,30)31)14-8-33-22(34-9-14)36-4-3-35(44(40,41)21-5-15(32)1-2-20(21)43)10-18(36)11-37-16-6-19(38)7-17(37)13-42-12-16/h1,5,8-9,16-18,39H,2-4,6-7,10-13,32H2/t16?,17?,18-/m1/s1.
What are the key properties of 9-[[(2S)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[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-1-[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 1.54, 6 rotatable bonds, 2 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-1-[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 87058305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).