2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione

C25H28F6N6O7S2 — CID 87058513

IUPAC2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione
SMILESO=[N+]([O-])C1=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/C25H28F6N6O7S2/c26-24(27,28)23(39,25(29,30)31)14-8-32-22(33-9-14)35-4-3-34(46(42,43)21-7-15(37(40)41)1-2-20(21)45)10-18(35)11-36-16-5-19(38)6-17(36)13-44-12-16/h1,7-9,16-19,38-39H,2-6,10-13H2/t16?,17?,18-,19?/m1/s1
InChIKeyGTLDWMORCRFCAQ-YKPIGIGISA-N
MW702.66 g/mol
LogP1.65
Rot. Bonds7

About 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione

2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione (PubChem CID 87058513) has the molecular formula C25H28F6N6O7S2 and a molecular weight of 702.66 g/mol. Its IUPAC name is 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione
PubChem CID87058513
Molecular FormulaC25H28F6N6O7S2
Molecular Weight702.66 g/mol
Exact Mass702.14
IUPAC Name2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione
SMILESO=[N+]([O-])C1=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/C25H28F6N6O7S2/c26-24(27,28)23(39,25(29,30)31)14-8-32-22(33-9-14)35-4-3-34(46(42,43)21-7-15(37(40)41)1-2-20(21)45)10-18(35)11-36-16-5-19(38)6-17(36)13-44-12-16/h1,7-9,16-19,38-39H,2-6,10-13H2/t16?,17?,18-,19?/m1/s1
InChIKeyGTLDWMORCRFCAQ-YKPIGIGISA-N
XLogP1.65
TPSA162.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.66
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione (CID 87058513) is 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione is O=[N+]([O-])C1=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 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione?
The InChIKey is GTLDWMORCRFCAQ-YKPIGIGISA-N. The full InChI is InChI=1S/C25H28F6N6O7S2/c26-24(27,28)23(39,25(29,30)31)14-8-32-22(33-9-14)35-4-3-34(46(42,43)21-7-15(37(40)41)1-2-20(21)45)10-18(35)11-36-16-5-19(38)6-17(36)13-44-12-16/h1,7-9,16-19,38-39H,2-6,10-13H2/t16?,17?,18-,19?/m1/s1.
What are the key properties of 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione?
2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione has a molecular weight of 702.66 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87058513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).