tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate

C22H27F3N6O5S — CID 162592450

IUPACtert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate
SMILESCC#C[C@@H](CNS(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)nc1)Nc1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C22H27F3N6O5S/c1-6-7-15(30-18-27-10-14(11-28-18)21(5,33)22(23,24)25)12-29-37(34,35)16-8-9-17(26-13-16)31-19(32)36-20(2,3)4/h8-11,13,15,29,33H,12H2,1-5H3,(H,26,31,32)(H,27,28,30)/t15-,21?/m0/s1
InChIKeyMDXHLKGXYWRGOP-ZDGMYTEDSA-N
MW544.56 g/mol
LogP2.77
Rot. Bonds8

About tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate

tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate (PubChem CID 162592450) has the molecular formula C22H27F3N6O5S and a molecular weight of 544.56 g/mol. Its IUPAC name is tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate
PubChem CID162592450
Molecular FormulaC22H27F3N6O5S
Molecular Weight544.56 g/mol
Exact Mass544.17
IUPAC Nametert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate
SMILESCC#C[C@@H](CNS(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)nc1)Nc1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C22H27F3N6O5S/c1-6-7-15(30-18-27-10-14(11-28-18)21(5,33)22(23,24)25)12-29-37(34,35)16-8-9-17(26-13-16)31-19(32)36-20(2,3)4/h8-11,13,15,29,33H,12H2,1-5H3,(H,26,31,32)(H,27,28,30)/t15-,21?/m0/s1
InChIKeyMDXHLKGXYWRGOP-ZDGMYTEDSA-N
XLogP2.77
TPSA155.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate (CID 162592450) is tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate is CC#C[C@@H](CNS(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)nc1)Nc1ncc(C(C)(O)C(F)(F)F)cn1.
What is the InChIKey of tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate?
The InChIKey is MDXHLKGXYWRGOP-ZDGMYTEDSA-N. The full InChI is InChI=1S/C22H27F3N6O5S/c1-6-7-15(30-18-27-10-14(11-28-18)21(5,33)22(23,24)25)12-29-37(34,35)16-8-9-17(26-13-16)31-19(32)36-20(2,3)4/h8-11,13,15,29,33H,12H2,1-5H3,(H,26,31,32)(H,27,28,30)/t15-,21?/m0/s1.
What are the key properties of tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate has a molecular weight of 544.56 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 162592450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).