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

C33H37FN4O2 — CID 158381729

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

1-[(1S,2R,4R)-2-(4-fluoro-3-methylphenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 158381729) has the molecular formula C33H37FN4O2 and a molecular weight of 540.68 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-(4-fluoro-3-methylphenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(1S,2R,4R)-2-(4-fluoro-3-methylphenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
• PubChem CID: 158381729
• Molecular Formula: C33H37FN4O2
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.29
• IUPAC Name: 1-[(1S,2R,4R)-2-(4-fluoro-3-methylphenyl)-4-(2-methoxyethyl)cyclopentyl]-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)C1
• InChI: InChI=1S/C33H37FN4O2/c1-21-14-25(10-11-31(21)34)30-16-24(12-13-40-4)15-26(30)17-29(39)18-32-22(2)33(27-19-35-23(3)36-20-27)37-38(32)28-8-6-5-7-9-28/h5-11,14,19-20,24,26,30H,12-13,15-18H2,1-4H3/t24-,26+,30+/m1/s1
• InChIKey: VHQJEZQJAWECCI-QVNGGLPSSA-N
• XLogP: 6.74
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(1S,2R,4R)-2-(4-fluoro-3-methylphenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one (CID 158381729) is 1-[(1S,2R,4R)-2-(4-fluoro-3-methylphenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one.

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

The canonical SMILES for 1-[(1S,2R,4R)-2-(4-fluoro-3-methylphenyl)-4-(2-methoxyethyl)cyclopentyl]-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)C1.

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

The InChIKey is VHQJEZQJAWECCI-QVNGGLPSSA-N. The full InChI is InChI=1S/C33H37FN4O2/c1-21-14-25(10-11-31(21)34)30-16-24(12-13-40-4)15-26(30)17-29(39)18-32-22(2)33(27-19-35-23(3)36-20-27)37-38(32)28-8-6-5-7-9-28/h5-11,14,19-20,24,26,30H,12-13,15-18H2,1-4H3/t24-,26+,30+/m1/s1.

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

1-[(1S,2R,4R)-2-(4-fluoro-3-methylphenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 540.68 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,4R)-2-(4-fluoro-3-methylphenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 158381729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).