9-[[4-(5-aminothiophen-2-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-ol

C23H28F6N6O5S2 — CID 123510930

IUPAC9-[[4-(5-aminothiophen-2-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-ol
SMILESNc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)C(CN3C4COCC3CC(O)C4)C2)s1
InChIInChI=1S/C23H28F6N6O5S2/c24-22(25,26)21(37,23(27,28)29)13-7-31-20(32-8-13)34-4-3-33(42(38,39)19-2-1-18(30)41-19)9-16(34)10-35-14-5-17(36)6-15(35)12-40-11-14/h1-2,7-8,14-17,36-37H,3-6,9-12,30H2
InChIKeyKCWZPUKWLRQJGJ-UHFFFAOYSA-N
MW646.64 g/mol
LogP1.54
Rot. Bonds6

About 9-[[4-(5-aminothiophen-2-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-ol

9-[[4-(5-aminothiophen-2-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-ol (PubChem CID 123510930) has the molecular formula C23H28F6N6O5S2 and a molecular weight of 646.64 g/mol. Its IUPAC name is 9-[[4-(5-aminothiophen-2-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-ol.

Molecular Properties

Compound Name9-[[4-(5-aminothiophen-2-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-ol
PubChem CID123510930
Molecular FormulaC23H28F6N6O5S2
Molecular Weight646.64 g/mol
Exact Mass646.15
IUPAC Name9-[[4-(5-aminothiophen-2-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-ol
SMILESNc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)C(CN3C4COCC3CC(O)C4)C2)s1
InChIInChI=1S/C23H28F6N6O5S2/c24-22(25,26)21(37,23(27,28)29)13-7-31-20(32-8-13)34-4-3-33(42(38,39)19-2-1-18(30)41-19)9-16(34)10-35-14-5-17(36)6-15(35)12-40-11-14/h1-2,7-8,14-17,36-37H,3-6,9-12,30H2
InChIKeyKCWZPUKWLRQJGJ-UHFFFAOYSA-N
XLogP1.54
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.64
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 9-[[4-(5-aminothiophen-2-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-ol with MolForge

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Related Compounds

2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87058501
N-[[(2R)-4-(5-aminothiophen-2-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide
CID 86670409
9-[[(2R)-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-ol
CID 86670354
(5S)-9-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 66582931
(1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol
CID 159621765
(5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 66583031
9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 77148332
9-[[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 123723768
2-[(3S)-3-[(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 87058358
2-[2-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 56932572
2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 86670393
4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 123243163

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(5-aminothiophen-2-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-ol?
The IUPAC name of 9-[[4-(5-aminothiophen-2-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-ol (CID 123510930) is 9-[[4-(5-aminothiophen-2-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-ol.
What is the SMILES notation for 9-[[4-(5-aminothiophen-2-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-ol?
The canonical SMILES for 9-[[4-(5-aminothiophen-2-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-ol is Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)C(CN3C4COCC3CC(O)C4)C2)s1.
What is the InChIKey of 9-[[4-(5-aminothiophen-2-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-ol?
The InChIKey is KCWZPUKWLRQJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F6N6O5S2/c24-22(25,26)21(37,23(27,28)29)13-7-31-20(32-8-13)34-4-3-33(42(38,39)19-2-1-18(30)41-19)9-16(34)10-35-14-5-17(36)6-15(35)12-40-11-14/h1-2,7-8,14-17,36-37H,3-6,9-12,30H2.
What are the key properties of 9-[[4-(5-aminothiophen-2-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-ol?
9-[[4-(5-aminothiophen-2-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-ol has a molecular weight of 646.64 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(5-aminothiophen-2-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-ol is sourced from PubChem (CID 123510930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).