1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea

C26H28F5N5O3 — CID 71015752

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (PubChem CID 71015752) has the molecular formula C26H28F5N5O3 and a molecular weight of 553.53 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
• PubChem CID: 71015752
• Molecular Formula: C26H28F5N5O3
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.21
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
• SMILES: CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN([C@@H](CO)C(F)(F)F)C[C@H]2c2ccc(F)c(F)c2)c1C
• InChI: InChI=1S/C26H28F5N5O3/c1-3-39-24-15(2)23(36(34-24)17-7-5-4-6-8-17)33-25(38)32-21-13-35(22(14-37)26(29,30)31)12-18(21)16-9-10-19(27)20(28)11-16/h4-11,18,21-22,37H,3,12-14H2,1-2H3,(H2,32,33,38)/t18-,21+,22-/m0/s1
• InChIKey: DWETXVXPWKGZND-BWAGFHJFSA-N
• XLogP: 4.37
• TPSA: 91.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (CID 71015752) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN([C@@H](CO)C(F)(F)F)C[C@H]2c2ccc(F)c(F)c2)c1C.

What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?

The InChIKey is DWETXVXPWKGZND-BWAGFHJFSA-N. The full InChI is InChI=1S/C26H28F5N5O3/c1-3-39-24-15(2)23(36(34-24)17-7-5-4-6-8-17)33-25(38)32-21-13-35(22(14-37)26(29,30)31)12-18(21)16-9-10-19(27)20(28)11-16/h4-11,18,21-22,37H,3,12-14H2,1-2H3,(H2,32,33,38)/t18-,21+,22-/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 553.53 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 71015752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).