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

C27H29F2N7O2 — CID 71041101

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

1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (PubChem CID 71041101) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
• PubChem CID: 71041101
• Molecular Formula: C27H29F2N7O2
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.24
• IUPAC Name: 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
• SMILES: CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccnn3C)C[C@H]2c2cc(F)cc(F)c2)c1C
• InChI: InChI=1S/C27H29F2N7O2/c1-4-38-26-17(2)25(36(33-26)21-8-6-5-7-9-21)32-27(37)31-23-16-35(24-10-11-30-34(24)3)15-22(23)18-12-19(28)14-20(29)13-18/h5-14,22-23H,4,15-16H2,1-3H3,(H2,31,32,37)/t22-,23+/m0/s1
• InChIKey: OHNHSXXWKFYKLL-XZOQPEGZSA-N
• XLogP: 4.39
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (CID 71041101) is 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccnn3C)C[C@H]2c2cc(F)cc(F)c2)c1C.

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

The InChIKey is OHNHSXXWKFYKLL-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-4-38-26-17(2)25(36(33-26)21-8-6-5-7-9-21)32-27(37)31-23-16-35(24-10-11-30-34(24)3)15-22(23)18-12-19(28)14-20(29)13-18/h5-14,22-23H,4,15-16H2,1-3H3,(H2,31,32,37)/t22-,23+/m0/s1.

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

1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 521.57 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 71041101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).