1-[(2S,3R,5S)-2-(4-fluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C29H34FN7O2 — CID 130355281

About 1-[(2S,3R,5S)-2-(4-fluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(2S,3R,5S)-2-(4-fluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355281) has the molecular formula C29H34FN7O2 and a molecular weight of 531.64 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(4-fluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S,3R,5S)-2-(4-fluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 130355281
• Molecular Formula: C29H34FN7O2
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.28
• IUPAC Name: 1-[(2S,3R,5S)-2-(4-fluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)N1C
• InChI: InChI=1S/C29H34FN7O2/c1-19-26(21-17-31-35(2)18-21)34-37(23-8-6-5-7-9-23)28(19)33-29(38)32-25-16-24(14-15-39-4)36(3)27(25)20-10-12-22(30)13-11-20/h5-13,17-18,24-25,27H,14-16H2,1-4H3,(H2,32,33,38)/t24-,25-,27+/m1/s1
• InChIKey: FMZUWUCRCTUFLC-SLQPCKNISA-N
• XLogP: 4.69
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3R,5S)-2-(4-fluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355281) is 1-[(2S,3R,5S)-2-(4-fluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(2S,3R,5S)-2-(4-fluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)N1C.

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

The InChIKey is FMZUWUCRCTUFLC-SLQPCKNISA-N. The full InChI is InChI=1S/C29H34FN7O2/c1-19-26(21-17-31-35(2)18-21)34-37(23-8-6-5-7-9-23)28(19)33-29(38)32-25-16-24(14-15-39-4)36(3)27(25)20-10-12-22(30)13-11-20/h5-13,17-18,24-25,27H,14-16H2,1-4H3,(H2,32,33,38)/t24-,25-,27+/m1/s1.

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

1-[(2S,3R,5S)-2-(4-fluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 531.64 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,5S)-2-(4-fluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).