1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea

C20H20F5N5O4S — CID 166532227

About 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea

1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea (PubChem CID 166532227) has the molecular formula C20H20F5N5O4S and a molecular weight of 521.47 g/mol. Its IUPAC name is 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea
• PubChem CID: 166532227
• Molecular Formula: C20H20F5N5O4S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.12
• IUPAC Name: 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea
• SMILES: Cc1c(C(NC(=O)Nc2cnc(N[C@@H](C)CS(C)(=O)=O)nc2)C(F)(F)F)oc2c(F)cc(F)cc12
• InChI: InChI=1S/C20H20F5N5O4S/c1-9(8-35(3,32)33)28-18-26-6-12(7-27-18)29-19(31)30-17(20(23,24)25)15-10(2)13-4-11(21)5-14(22)16(13)34-15/h4-7,9,17H,8H2,1-3H3,(H,26,27,28)(H2,29,30,31)/t9-,17?/m0/s1
• InChIKey: FWBHPXHKPDHXIU-WFVOFKTRSA-N
• XLogP: 4.08
• TPSA: 126.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea?

The IUPAC name of 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea (CID 166532227) is 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea.

What is the SMILES notation for 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea?

The canonical SMILES for 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea is Cc1c(C(NC(=O)Nc2cnc(N[C@@H](C)CS(C)(=O)=O)nc2)C(F)(F)F)oc2c(F)cc(F)cc12.

What is the InChIKey of 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea?

The InChIKey is FWBHPXHKPDHXIU-WFVOFKTRSA-N. The full InChI is InChI=1S/C20H20F5N5O4S/c1-9(8-35(3,32)33)28-18-26-6-12(7-27-18)29-19(31)30-17(20(23,24)25)15-10(2)13-4-11(21)5-14(22)16(13)34-15/h4-7,9,17H,8H2,1-3H3,(H,26,27,28)(H2,29,30,31)/t9-,17?/m0/s1.

What are the key properties of 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea?

1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea has a molecular weight of 521.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrimidin-5-yl]urea is sourced from PubChem (CID 166532227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).