2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol

C17H18F3N5O3S2 — CID 162590190

IUPAC2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESC#C[C@H]1CN(S(=O)(=O)c2cnc(C)s2)CCN1c1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C17H18F3N5O3S2/c1-4-13-10-24(30(27,28)14-9-21-11(2)29-14)5-6-25(13)15-22-7-12(8-23-15)16(3,26)17(18,19)20/h1,7-9,13,26H,5-6,10H2,2-3H3/t13-,16?/m0/s1
InChIKeyYVEBMIXUEKMYCQ-KNVGNIICSA-N
MW461.49 g/mol
LogP1.52
Rot. Bonds4

About 2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol

2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 162590190) has the molecular formula C17H18F3N5O3S2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID162590190
Molecular FormulaC17H18F3N5O3S2
Molecular Weight461.49 g/mol
Exact Mass461.08
IUPAC Name2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESC#C[C@H]1CN(S(=O)(=O)c2cnc(C)s2)CCN1c1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C17H18F3N5O3S2/c1-4-13-10-24(30(27,28)14-9-21-11(2)29-14)5-6-25(13)15-22-7-12(8-23-15)16(3,26)17(18,19)20/h1,7-9,13,26H,5-6,10H2,2-3H3/t13-,16?/m0/s1
InChIKeyYVEBMIXUEKMYCQ-KNVGNIICSA-N
XLogP1.52
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol (CID 162590190) is 2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol is C#C[C@H]1CN(S(=O)(=O)c2cnc(C)s2)CCN1c1ncc(C(C)(O)C(F)(F)F)cn1.
What is the InChIKey of 2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is YVEBMIXUEKMYCQ-KNVGNIICSA-N. The full InChI is InChI=1S/C17H18F3N5O3S2/c1-4-13-10-24(30(27,28)14-9-21-11(2)29-14)5-6-25(13)15-22-7-12(8-23-15)16(3,26)17(18,19)20/h1,7-9,13,26H,5-6,10H2,2-3H3/t13-,16?/m0/s1.
What are the key properties of 2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol?
2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 461.49 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 162590190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).