2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide

C31H45FN6O5S — CID 171774203

IUPAC2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
SMILESCNS(=O)(=O)[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2nc(F)ncc2Oc2ccccc2C(=O)N(C(C)C)C(C)C)C3)OC1
InChIInChI=1S/C31H45FN6O5S/c1-21(2)38(22(3)4)29(39)25-8-6-7-9-26(25)43-27-16-34-30(32)35-28(27)37-19-31(20-37)12-14-36(15-13-31)17-23-10-11-24(18-42-23)44(40,41)33-5/h6-9,16,21-24,33H,10-15,17-20H2,1-5H3/t23-,24+/m0/s1
InChIKeyXUCIRHYXIRXVGK-BJKOFHAPSA-N
MW632.80 g/mol
LogP3.67
Rot. Bonds10

About 2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide

2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (PubChem CID 171774203) has the molecular formula C31H45FN6O5S and a molecular weight of 632.80 g/mol. Its IUPAC name is 2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
PubChem CID171774203
Molecular FormulaC31H45FN6O5S
Molecular Weight632.80 g/mol
Exact Mass632.32
IUPAC Name2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
SMILESCNS(=O)(=O)[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2nc(F)ncc2Oc2ccccc2C(=O)N(C(C)C)C(C)C)C3)OC1
InChIInChI=1S/C31H45FN6O5S/c1-21(2)38(22(3)4)29(39)25-8-6-7-9-26(25)43-27-16-34-30(32)35-28(27)37-19-31(20-37)12-14-36(15-13-31)17-23-10-11-24(18-42-23)44(40,41)33-5/h6-9,16,21-24,33H,10-15,17-20H2,1-5H3/t23-,24+/m0/s1
InChIKeyXUCIRHYXIRXVGK-BJKOFHAPSA-N
XLogP3.67
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.80
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (CID 171774203) is 2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is CNS(=O)(=O)[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2nc(F)ncc2Oc2ccccc2C(=O)N(C(C)C)C(C)C)C3)OC1.
What is the InChIKey of 2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
The InChIKey is XUCIRHYXIRXVGK-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H45FN6O5S/c1-21(2)38(22(3)4)29(39)25-8-6-7-9-26(25)43-27-16-34-30(32)35-28(27)37-19-31(20-37)12-14-36(15-13-31)17-23-10-11-24(18-42-23)44(40,41)33-5/h6-9,16,21-24,33H,10-15,17-20H2,1-5H3/t23-,24+/m0/s1.
What are the key properties of 2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide has a molecular weight of 632.80 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[7-[[(2S,5R)-5-(methylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 171774203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).