[3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

C23H30F3N5O4S — CID 171087825

About [3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

[3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (PubChem CID 171087825) has the molecular formula C23H30F3N5O4S and a molecular weight of 529.59 g/mol. Its IUPAC name is [3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
• PubChem CID: 171087825
• Molecular Formula: C23H30F3N5O4S
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.20
• IUPAC Name: [3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
• SMILES: CC(C)NS(=O)(=O)c1ccc(Nc2ncc(C3CC(COC(=O)N[C@@H](C)CC(F)(F)F)C3)cn2)cc1
• InChI: InChI=1S/C23H30F3N5O4S/c1-14(2)31-36(33,34)20-6-4-19(5-7-20)30-21-27-11-18(12-28-21)17-8-16(9-17)13-35-22(32)29-15(3)10-23(24,25)26/h4-7,11-12,14-17,31H,8-10,13H2,1-3H3,(H,29,32)(H,27,28,30)/t15-,16?,17?/m0/s1
• InChIKey: WSEQCCXOJBFNDE-GTPINHCMSA-N
• XLogP: 4.47
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The IUPAC name of [3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (CID 171087825) is [3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

What is the SMILES notation for [3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The canonical SMILES for [3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is CC(C)NS(=O)(=O)c1ccc(Nc2ncc(C3CC(COC(=O)N[C@@H](C)CC(F)(F)F)C3)cn2)cc1.

What is the InChIKey of [3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The InChIKey is WSEQCCXOJBFNDE-GTPINHCMSA-N. The full InChI is InChI=1S/C23H30F3N5O4S/c1-14(2)31-36(33,34)20-6-4-19(5-7-20)30-21-27-11-18(12-28-21)17-8-16(9-17)13-35-22(32)29-15(3)10-23(24,25)26/h4-7,11-12,14-17,31H,8-10,13H2,1-3H3,(H,29,32)(H,27,28,30)/t15-,16?,17?/m0/s1.

What are the key properties of [3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

[3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate has a molecular weight of 529.59 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is sourced from PubChem (CID 171087825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).