4-[[(2S)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one

C23H26ClF6N7O4S — CID 87058270

IUPAC4-[[(2S)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-[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@@]1(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)CN(S(=O)(=O)c2ccc(Cl)nc2)CCN1
InChIInChI=1S/C23H26ClF6N7O4S/c1-19(2)18(38)31-5-7-36(19)12-20(13-37(8-6-35-20)42(40,41)15-3-4-16(24)32-11-15)17-33-9-14(10-34-17)21(39,22(25,26)27)23(28,29)30/h3-4,9-11,35,39H,5-8,12-13H2,1-2H3,(H,31,38)/t20-/m0/s1
InChIKeyNEJMYHYXVBIVKH-FQEVSTJZSA-N
MW646.01 g/mol
LogP1.54
Rot. Bonds6

About 4-[[(2S)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-[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-chloro-3-pyridinyl)sulfonyl]-2-[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 87058270) has the molecular formula C23H26ClF6N7O4S and a molecular weight of 646.01 g/mol. Its IUPAC name is 4-[[(2S)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-[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-chloro-3-pyridinyl)sulfonyl]-2-[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 CID87058270
Molecular FormulaC23H26ClF6N7O4S
Molecular Weight646.01 g/mol
Exact Mass645.14
IUPAC Name4-[[(2S)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-[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@@]1(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)CN(S(=O)(=O)c2ccc(Cl)nc2)CCN1
InChIInChI=1S/C23H26ClF6N7O4S/c1-19(2)18(38)31-5-7-36(19)12-20(13-37(8-6-35-20)42(40,41)15-3-4-16(24)32-11-15)17-33-9-14(10-34-17)21(39,22(25,26)27)23(28,29)30/h3-4,9-11,35,39H,5-8,12-13H2,1-2H3,(H,31,38)/t20-/m0/s1
InChIKeyNEJMYHYXVBIVKH-FQEVSTJZSA-N
XLogP1.54
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.01
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-[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-chloro-3-pyridinyl)sulfonyl]-2-[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 87058270) is 4-[[(2S)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-[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-chloro-3-pyridinyl)sulfonyl]-2-[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-chloro-3-pyridinyl)sulfonyl]-2-[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@@]1(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)CN(S(=O)(=O)c2ccc(Cl)nc2)CCN1.
What is the InChIKey of 4-[[(2S)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-[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 NEJMYHYXVBIVKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26ClF6N7O4S/c1-19(2)18(38)31-5-7-36(19)12-20(13-37(8-6-35-20)42(40,41)15-3-4-16(24)32-11-15)17-33-9-14(10-34-17)21(39,22(25,26)27)23(28,29)30/h3-4,9-11,35,39H,5-8,12-13H2,1-2H3,(H,31,38)/t20-/m0/s1.
What are the key properties of 4-[[(2S)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-[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-chloro-3-pyridinyl)sulfonyl]-2-[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 646.01 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-[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 87058270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).