4-[[(2S)-4-[(6-amino-3-pyridinyl)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

C23H28F6N8O4S — CID 56932935

IUPAC4-[[(2S)-4-[(6-amino-3-pyridinyl)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
SMILESCC1(C)C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C23H28F6N8O4S/c1-20(2)18(38)31-5-6-35(20)12-15-13-36(42(40,41)16-3-4-17(30)32-11-16)7-8-37(15)19-33-9-14(10-34-19)21(39,22(24,25)26)23(27,28)29/h3-4,9-11,15,39H,5-8,12-13H2,1-2H3,(H2,30,32)(H,31,38)/t15-/m0/s1
InChIKeyXKQVTYDGPJJXKI-HNNXBMFYSA-N
MW626.58 g/mol
LogP0.86
Rot. Bonds6

About 4-[[(2S)-4-[(6-amino-3-pyridinyl)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

4-[[(2S)-4-[(6-amino-3-pyridinyl)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 (PubChem CID 56932935) has the molecular formula C23H28F6N8O4S and a molecular weight of 626.58 g/mol. Its IUPAC name is 4-[[(2S)-4-[(6-amino-3-pyridinyl)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.

Molecular Properties

Compound Name4-[[(2S)-4-[(6-amino-3-pyridinyl)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
PubChem CID56932935
Molecular FormulaC23H28F6N8O4S
Molecular Weight626.58 g/mol
Exact Mass626.19
IUPAC Name4-[[(2S)-4-[(6-amino-3-pyridinyl)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
SMILESCC1(C)C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C23H28F6N8O4S/c1-20(2)18(38)31-5-6-35(20)12-15-13-36(42(40,41)16-3-4-17(30)32-11-16)7-8-37(15)19-33-9-14(10-34-19)21(39,22(24,25)26)23(27,28)29/h3-4,9-11,15,39H,5-8,12-13H2,1-2H3,(H2,30,32)(H,31,38)/t15-/m0/s1
InChIKeyXKQVTYDGPJJXKI-HNNXBMFYSA-N
XLogP0.86
TPSA157.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.58
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[(2S)-4-[(6-amino-3-pyridinyl)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 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 4-[[(2S)-4-[(6-amino-3-pyridinyl)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?
The IUPAC name of 4-[[(2S)-4-[(6-amino-3-pyridinyl)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 56932935) is 4-[[(2S)-4-[(6-amino-3-pyridinyl)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.
What is the SMILES notation for 4-[[(2S)-4-[(6-amino-3-pyridinyl)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?
The canonical SMILES for 4-[[(2S)-4-[(6-amino-3-pyridinyl)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 is CC1(C)C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of 4-[[(2S)-4-[(6-amino-3-pyridinyl)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?
The InChIKey is XKQVTYDGPJJXKI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28F6N8O4S/c1-20(2)18(38)31-5-6-35(20)12-15-13-36(42(40,41)16-3-4-17(30)32-11-16)7-8-37(15)19-33-9-14(10-34-19)21(39,22(24,25)26)23(27,28)29/h3-4,9-11,15,39H,5-8,12-13H2,1-2H3,(H2,30,32)(H,31,38)/t15-/m0/s1.
What are the key properties of 4-[[(2S)-4-[(6-amino-3-pyridinyl)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?
4-[[(2S)-4-[(6-amino-3-pyridinyl)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 has a molecular weight of 626.58 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-[(6-amino-3-pyridinyl)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 is sourced from PubChem (CID 56932935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).