1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C117H137F2N25O10 — CID 158725426

About 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 158725426) has the molecular formula C117H137F2N25O10 and a molecular weight of 2091.54 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 158725426
• Molecular Formula: C117H137F2N25O10
• Molecular Weight: 2091.54 g/mol
• Exact Mass: 2090.09
• IUPAC Name: 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(CO)c2)C1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cccc(CO)c2)C1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccncc2)C1
• InChI: InChI=1S/C30H35FN6O3.C30H36N6O3.C29H33FN6O2.C28H33N7O2/c1-19-28(23-16-32-36(2)17-23)35-37(24-7-5-4-6-8-24)29(19)34-30(39)33-27-14-20(11-12-40-3)13-25(27)21-9-10-26(31)22(15-21)18-38;1-20-28(24-17-31-35(2)18-24)34-36(25-10-5-4-6-11-25)29(20)33-30(38)32-27-16-21(12-13-39-3)15-26(27)23-9-7-8-22(14-23)19-37;1-19-27(22-17-31-35(2)18-22)34-36(24-7-5-4-6-8-24)28(19)33-29(37)32-26-16-20(13-14-38-3)15-25(26)21-9-11-23(30)12-10-21;1-19-26(22-17-30-34(2)18-22)33-35(23-7-5-4-6-8-23)27(19)32-28(36)31-25-16-20(11-14-37-3)15-24(25)21-9-12-29-13-10-21/h4-10,15-17,20,25,27,38H,11-14,18H2,1-3H3,(H2,33,34,39);4-11,14,17-18,21,26-27,37H,12-13,15-16,19H2,1-3H3,(H2,32,33,38);4-12,17-18,20,25-26H,13-16H2,1-3H3,(H2,32,33,37);4-10,12-13,17-18,20,24-25H,11,14-16H2,1-3H3,(H2,31,32,36)/t20-,25-,27+;21-,26-,27+;20-,25-,26+;20-,24-,25+/m0000/s1
• InChIKey: IKLBPSWRRVFTRE-KWBOKUCDSA-N
• XLogP: 19.86
• TPSA: 397.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2091.54
LogP ≤ 5	19.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 158725426) is 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(CO)c2)C1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cccc(CO)c2)C1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccncc2)C1.

What is the InChIKey of 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is IKLBPSWRRVFTRE-KWBOKUCDSA-N. The full InChI is InChI=1S/C30H35FN6O3.C30H36N6O3.C29H33FN6O2.C28H33N7O2/c1-19-28(23-16-32-36(2)17-23)35-37(24-7-5-4-6-8-24)29(19)34-30(39)33-27-14-20(11-12-40-3)13-25(27)21-9-10-26(31)22(15-21)18-38;1-20-28(24-17-31-35(2)18-24)34-36(25-10-5-4-6-11-25)29(20)33-30(38)32-27-16-21(12-13-39-3)15-26(27)23-9-7-8-22(14-23)19-37;1-19-27(22-17-31-35(2)18-22)34-36(24-7-5-4-6-8-24)28(19)33-29(37)32-26-16-20(13-14-38-3)15-25(26)21-9-11-23(30)12-10-21;1-19-26(22-17-30-34(2)18-22)33-35(23-7-5-4-6-8-23)27(19)32-28(36)31-25-16-20(11-14-37-3)15-24(25)21-9-12-29-13-10-21/h4-10,15-17,20,25,27,38H,11-14,18H2,1-3H3,(H2,33,34,39);4-11,14,17-18,21,26-27,37H,12-13,15-16,19H2,1-3H3,(H2,32,33,38);4-12,17-18,20,25-26H,13-16H2,1-3H3,(H2,32,33,37);4-10,12-13,17-18,20,24-25H,11,14-16H2,1-3H3,(H2,31,32,36)/t20-,25-,27+;21-,26-,27+;20-,25-,26+;20-,24-,25+/m0000/s1.

What are the key properties of 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 2091.54 g/mol, XLogP of 19.86, 34 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 158725426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).