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

C23H29F4N5O4S — CID 171087206

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

[(3S)-3-[2-[2-fluoro-4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (PubChem CID 171087206) has the molecular formula C23H29F4N5O4S and a molecular weight of 547.58 g/mol. Its IUPAC name is [(3S)-3-[2-[2-fluoro-4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-3-[2-[2-fluoro-4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
• PubChem CID: 171087206
• Molecular Formula: C23H29F4N5O4S
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.19
• IUPAC Name: [(3S)-3-[2-[2-fluoro-4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
• SMILES: CC(C)NS(=O)(=O)c1ccc(Nc2ncc([C@H]3CCC(OC(=O)N[C@@H](C)CC(F)(F)F)C3)cn2)c(F)c1
• InChI: InChI=1S/C23H29F4N5O4S/c1-13(2)32-37(34,35)18-6-7-20(19(24)9-18)31-21-28-11-16(12-29-21)15-4-5-17(8-15)36-22(33)30-14(3)10-23(25,26)27/h6-7,9,11-15,17,32H,4-5,8,10H2,1-3H3,(H,30,33)(H,28,29,31)/t14-,15-,17?/m0/s1
• InChIKey: OSRXNJLCMDKTKX-GIIGEWEBSA-N
• XLogP: 4.75
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3S)-3-[2-[2-fluoro-4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (CID 171087206) is [(3S)-3-[2-[2-fluoro-4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

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

The canonical SMILES for [(3S)-3-[2-[2-fluoro-4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is CC(C)NS(=O)(=O)c1ccc(Nc2ncc([C@H]3CCC(OC(=O)N[C@@H](C)CC(F)(F)F)C3)cn2)c(F)c1.

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

The InChIKey is OSRXNJLCMDKTKX-GIIGEWEBSA-N. The full InChI is InChI=1S/C23H29F4N5O4S/c1-13(2)32-37(34,35)18-6-7-20(19(24)9-18)31-21-28-11-16(12-29-21)15-4-5-17(8-15)36-22(33)30-14(3)10-23(25,26)27/h6-7,9,11-15,17,32H,4-5,8,10H2,1-3H3,(H,30,33)(H,28,29,31)/t14-,15-,17?/m0/s1.

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

[(3S)-3-[2-[2-fluoro-4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate has a molecular weight of 547.58 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[2-[2-fluoro-4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is sourced from PubChem (CID 171087206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).