1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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

C97H108F4N14O7 — CID 158797568

About 1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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

1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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 158797568) has the molecular formula C97H108F4N14O7 and a molecular weight of 1658.01 g/mol. Its IUPAC name is 1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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.

Molecular Properties

• Compound Name: 1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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: 158797568
• Molecular Formula: C97H108F4N14O7
• Molecular Weight: 1658.01 g/mol
• Exact Mass: 1656.85
• IUPAC Name: 1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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
• SMILES: COCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(C)c2)N1.COCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(C)c2)N1.COCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C
• InChI: InChI=1S/C33H37FN4O3.C32H35F2N5O2.C32H36FN5O2/c1-21-16-23(10-12-29(21)34)33-25(17-26(36-33)14-15-40-3)18-28(39)19-30-22(2)32(24-11-13-31(41-4)35-20-24)37-38(30)27-8-6-5-7-9-27;1-20-30(39(25-8-6-5-7-9-25)37-31(20)24-18-35-21(2)36-19-24)17-27(40)15-23-14-26(12-13-41-4)38(3)32(23)22-10-11-28(33)29(34)16-22;1-20-14-23(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/h5-13,16,20,25-26,33,36H,14-15,17-19H2,1-4H3;5-11,16,18-19,23,26,32H,12-15,17H2,1-4H3;5-11,14,18-19,24,26,32,36H,12-13,15-17H2,1-4H3/t25-,26+,33-;23-,26+,32-;24-,26+,32-/m000/s1
• InChIKey: ITAZDHWSTIGOGA-OHPJRDHSSA-N
• XLogP: 17.43
• TPSA: 233.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.01
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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?

The IUPAC name of 1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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 (CID 158797568) is 1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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.

What is the SMILES notation for 1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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?

The canonical SMILES for 1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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 is COCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(C)c2)N1.COCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(C)c2)N1.COCC[C@@H]1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.

What is the InChIKey of 1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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?

The InChIKey is ITAZDHWSTIGOGA-OHPJRDHSSA-N. The full InChI is InChI=1S/C33H37FN4O3.C32H35F2N5O2.C32H36FN5O2/c1-21-16-23(10-12-29(21)34)33-25(17-26(36-33)14-15-40-3)18-28(39)19-30-22(2)32(24-11-13-31(41-4)35-20-24)37-38(30)27-8-6-5-7-9-27;1-20-30(39(25-8-6-5-7-9-25)37-31(20)24-18-35-21(2)36-19-24)17-27(40)15-23-14-26(12-13-41-4)38(3)32(23)22-10-11-28(33)29(34)16-22;1-20-14-23(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/h5-13,16,20,25-26,33,36H,14-15,17-19H2,1-4H3;5-11,16,18-19,23,26,32H,12-15,17H2,1-4H3;5-11,14,18-19,24,26,32,36H,12-13,15-17H2,1-4H3/t25-,26+,33-;23-,26+,32-;24-,26+,32-/m000/s1.

What are the key properties of 1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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?

1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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 1658.01 g/mol, XLogP of 17.43, 31 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-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-[3-(6-methoxy-3-pyridinyl)-4-methyl-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 is sourced from PubChem (CID 158797568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).