1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide

C93H109F3N18O6 — CID 159063502

About 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide

1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide (PubChem CID 159063502) has the molecular formula C93H109F3N18O6 and a molecular weight of 1632.01 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide
• PubChem CID: 159063502
• Molecular Formula: C93H109F3N18O6
• Molecular Weight: 1632.01 g/mol
• Exact Mass: 1630.87
• IUPAC Name: 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-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.COCC[C@@H]1C[C@@H](NC(=O)Cc2c(C)c(C3=CCNCC3)nn2-c2ccccc2)[C@H](c2cc(C)cc(F)c2)N1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccc(C)c(F)c2)N1C
• InChI: InChI=1S/C31H36FN7O2.C31H35FN6O2.C31H38FN5O2/c1-19-11-12-22(15-26(19)32)29-27(16-25(38(29)4)13-14-41-5)35-31(40)36-30-20(2)28(23-17-33-21(3)34-18-23)37-39(30)24-9-7-6-8-10-24;1-19-12-22(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;1-20-15-23(17-24(32)16-20)31-27(18-25(34-31)11-14-39-3)35-29(38)19-28-21(2)30(22-9-12-33-13-10-22)36-37(28)26-7-5-4-6-8-26/h6-12,15,17-18,25,27,29H,13-14,16H2,1-5H3,(H2,35,36,40);5-9,12-14,17-18,25,27,31,35H,10-11,15-16H2,1-4H3,(H,36,39);4-9,15-17,25,27,31,33-34H,10-14,18-19H2,1-3H3,(H,35,38)/t25-,27-,29+;2*25-,27-,31+/m111/s1
• InChIKey: JYTOPXRQSRHQMV-WSEOSTDWSA-N
• XLogP: 14.10
• TPSA: 271.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1632.01
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide?

The IUPAC name of 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide (CID 159063502) is 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide.

What is the SMILES notation for 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide?

The canonical SMILES for 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-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.COCC[C@@H]1C[C@@H](NC(=O)Cc2c(C)c(C3=CCNCC3)nn2-c2ccccc2)[C@H](c2cc(C)cc(F)c2)N1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2ccc(C)c(F)c2)N1C.

What is the InChIKey of 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide?

The InChIKey is JYTOPXRQSRHQMV-WSEOSTDWSA-N. The full InChI is InChI=1S/C31H36FN7O2.C31H35FN6O2.C31H38FN5O2/c1-19-11-12-22(15-26(19)32)29-27(16-25(38(29)4)13-14-41-5)35-31(40)36-30-20(2)28(23-17-33-21(3)34-18-23)37-39(30)24-9-7-6-8-10-24;1-19-12-22(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;1-20-15-23(17-24(32)16-20)31-27(18-25(34-31)11-14-39-3)35-29(38)19-28-21(2)30(22-9-12-33-13-10-22)36-37(28)26-7-5-4-6-8-26/h6-12,15,17-18,25,27,29H,13-14,16H2,1-5H3,(H2,35,36,40);5-9,12-14,17-18,25,27,31,35H,10-11,15-16H2,1-4H3,(H,36,39);4-9,15-17,25,27,31,33-34H,10-14,18-19H2,1-3H3,(H,35,38)/t25-,27-,29+;2*25-,27-,31+/m111/s1.

What are the key properties of 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide?

1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide has a molecular weight of 1632.01 g/mol, XLogP of 14.10, 26 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;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-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 159063502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).