1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C120H144F7N31O9 — CID 157062560

About 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 157062560) has the molecular formula C120H144F7N31O9 and a molecular weight of 2297.67 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 157062560
• Molecular Formula: C120H144F7N31O9
• Molecular Weight: 2297.67 g/mol
• Exact Mass: 2296.17
• IUPAC Name: 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: CNCC(COC)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.COCC(C)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.COCC(CN)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.COCC(CO)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)N1C
• InChI: InChI=1S/C31H38F2N8O2.C30H36F2N8O2.C30H35F2N7O2.C29H35FN8O3/c1-19-28(21-16-35-39(3)17-21)38-41(23-9-7-6-8-10-23)30(19)37-31(42)36-26-14-27(22(15-34-2)18-43-5)40(4)29(26)20-11-12-24(32)25(33)13-20;1-18-27(21-15-34-38(2)16-21)37-40(22-8-6-5-7-9-22)29(18)36-30(41)35-25-13-26(20(14-33)17-42-4)39(3)28(25)19-10-11-23(31)24(32)12-19;1-18(17-41-5)26-14-25(28(38(26)4)20-11-12-23(31)24(32)13-20)34-30(40)35-29-19(2)27(21-15-33-37(3)16-21)36-39(29)22-9-7-6-8-10-22;1-18-26(20-14-32-36(2)15-20)35-38(22-8-6-5-7-9-22)28(18)34-29(40)33-23-13-24(21(16-39)17-41-4)37(3)27(23)19-10-11-31-25(30)12-19/h6-13,16-17,22,26-27,29,34H,14-15,18H2,1-5H3,(H2,36,37,42);5-12,15-16,20,25-26,28H,13-14,17,33H2,1-4H3,(H2,35,36,41);6-13,15-16,18,25-26,28H,14,17H2,1-5H3,(H2,34,35,40);5-12,14-15,21,23-24,27,39H,13,16-17H2,1-4H3,(H2,33,34,40)/t22?,26-,27+,29+;20?,25-,26+,28+;18?,25-,26+,28+;21?,23-,24+,27+/m1111/s1
• InChIKey: ABMNSLFFLNLKPW-MGKSMJQJSA-N
• XLogP: 16.68
• TPSA: 428.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2297.67
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 157062560) is 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is CNCC(COC)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.COCC(C)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.COCC(CN)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.COCC(CO)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)N1C.

What is the InChIKey of 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is ABMNSLFFLNLKPW-MGKSMJQJSA-N. The full InChI is InChI=1S/C31H38F2N8O2.C30H36F2N8O2.C30H35F2N7O2.C29H35FN8O3/c1-19-28(21-16-35-39(3)17-21)38-41(23-9-7-6-8-10-23)30(19)37-31(42)36-26-14-27(22(15-34-2)18-43-5)40(4)29(26)20-11-12-24(32)25(33)13-20;1-18-27(21-15-34-38(2)16-21)37-40(22-8-6-5-7-9-22)29(18)36-30(41)35-25-13-26(20(14-33)17-42-4)39(3)28(25)19-10-11-23(31)24(32)12-19;1-18(17-41-5)26-14-25(28(38(26)4)20-11-12-23(31)24(32)13-20)34-30(40)35-29-19(2)27(21-15-33-37(3)16-21)36-39(29)22-9-7-6-8-10-22;1-18-26(20-14-32-36(2)15-20)35-38(22-8-6-5-7-9-22)28(18)34-29(40)33-23-13-24(21(16-39)17-41-4)37(3)27(23)19-10-11-31-25(30)12-19/h6-13,16-17,22,26-27,29,34H,14-15,18H2,1-5H3,(H2,36,37,42);5-12,15-16,20,25-26,28H,13-14,17,33H2,1-4H3,(H2,35,36,41);6-13,15-16,18,25-26,28H,14,17H2,1-5H3,(H2,34,35,40);5-12,14-15,21,23-24,27,39H,13,16-17H2,1-4H3,(H2,33,34,40)/t22?,26-,27+,29+;20?,25-,26+,28+;18?,25-,26+,28+;21?,23-,24+,27+/m1111/s1.

What are the key properties of 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 2297.67 g/mol, XLogP of 16.68, 36 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(1-hydroxy-3-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 157062560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).