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

C31H35FN6O2 — CID 159063503

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

N-[(2S,3R,5S)-2-(3-fluoro-5-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]acetamide (PubChem CID 159063503) has the molecular formula C31H35FN6O2 and a molecular weight of 542.66 g/mol. Its IUPAC name is N-[(2S,3R,5S)-2-(3-fluoro-5-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,5S)-2-(3-fluoro-5-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]acetamide
• PubChem CID: 159063503
• Molecular Formula: C31H35FN6O2
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.28
• IUPAC Name: N-[(2S,3R,5S)-2-(3-fluoro-5-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]acetamide
• SMILES: COCC[C@@H]1C[C@@H](NC(=O)Cc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2cc(C)cc(F)c2)N1
• InChI: InChI=1S/C31H35FN6O2/c1-19-12-22(14-24(32)13-19)31-27(15-25(35-31)10-11-40-4)36-29(39)16-28-20(2)30(23-17-33-21(3)34-18-23)37-38(28)26-8-6-5-7-9-26/h5-9,12-14,17-18,25,27,31,35H,10-11,15-16H2,1-4H3,(H,36,39)/t25-,27-,31+/m1/s1
• InChIKey: XVCNZMKKJWMPMN-HQTJAOSFSA-N
• XLogP: 4.56
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R,5S)-2-(3-fluoro-5-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]acetamide (CID 159063503) is N-[(2S,3R,5S)-2-(3-fluoro-5-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]acetamide.

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

The canonical SMILES for N-[(2S,3R,5S)-2-(3-fluoro-5-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]acetamide is COCC[C@@H]1C[C@@H](NC(=O)Cc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2cc(C)cc(F)c2)N1.

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

The InChIKey is XVCNZMKKJWMPMN-HQTJAOSFSA-N. The full InChI is InChI=1S/C31H35FN6O2/c1-19-12-22(14-24(32)13-19)31-27(15-25(35-31)10-11-40-4)36-29(39)16-28-20(2)30(23-17-33-21(3)34-18-23)37-38(28)26-8-6-5-7-9-26/h5-9,12-14,17-18,25,27,31,35H,10-11,15-16H2,1-4H3,(H,36,39)/t25-,27-,31+/m1/s1.

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

N-[(2S,3R,5S)-2-(3-fluoro-5-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]acetamide has a molecular weight of 542.66 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,5S)-2-(3-fluoro-5-methylphenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 159063503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).