1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one

C32H36FN5O2 — CID 158250067

About 1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one

1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 158250067) has the molecular formula C32H36FN5O2 and a molecular weight of 541.67 g/mol. Its IUPAC name is 1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
• PubChem CID: 158250067
• Molecular Formula: C32H36FN5O2
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.29
• IUPAC Name: 1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
• SMILES: COCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(C)c2)N1
• InChI: InChI=1S/C32H36FN5O2/c1-20-14-23(10-11-29(20)33)32-24(15-26(36-32)12-13-40-4)16-28(39)17-30-21(2)31(25-18-34-22(3)35-19-25)37-38(30)27-8-6-5-7-9-27/h5-11,14,18-19,24,26,32,36H,12-13,15-17H2,1-4H3/t24-,26+,32-/m0/s1
• InChIKey: BWBSWTZKZYCICW-OSJZMRHLSA-N
• XLogP: 5.65
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?

The IUPAC name of 1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one (CID 158250067) is 1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one.

What is the SMILES notation for 1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?

The canonical SMILES for 1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one is COCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(C)c2)N1.

What is the InChIKey of 1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?

The InChIKey is BWBSWTZKZYCICW-OSJZMRHLSA-N. The full InChI is InChI=1S/C32H36FN5O2/c1-20-14-23(10-11-29(20)33)32-24(15-26(36-32)12-13-40-4)16-28(39)17-30-21(2)31(25-18-34-22(3)35-19-25)37-38(30)27-8-6-5-7-9-27/h5-11,14,18-19,24,26,32,36H,12-13,15-17H2,1-4H3/t24-,26+,32-/m0/s1.

What are the key properties of 1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?

1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 541.67 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,5S)-2-(4-fluoro-3-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 158250067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).