1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C61H74F4N16O6 — CID 161029084

About 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)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-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 161029084) has the molecular formula C61H74F4N16O6 and a molecular weight of 1203.36 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-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)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 161029084
• Molecular Formula: C61H74F4N16O6
• Molecular Weight: 1203.36 g/mol
• Exact Mass: 1202.59
• IUPAC Name: 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCC(CNO)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.COCC(CNOC)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C
• InChI: InChI=1S/C31H38F2N8O3.C30H36F2N8O3/c1-19-28(21-15-34-39(2)17-21)38-41(23-9-7-6-8-10-23)30(19)37-31(42)36-26-14-27(22(18-43-4)16-35-44-5)40(3)29(26)20-11-12-24(32)25(33)13-20;1-18-27(20-14-33-38(2)16-20)37-40(22-8-6-5-7-9-22)29(18)36-30(41)35-25-13-26(21(15-34-42)17-43-4)39(3)28(25)19-10-11-23(31)24(32)12-19/h6-13,15,17,22,26-27,29,35H,14,16,18H2,1-5H3,(H2,36,37,42);5-12,14,16,21,25-26,28,34,42H,13,15,17H2,1-4H3,(H2,35,36,41)/t22?,26-,27+,29+;21?,25-,26+,28+/m11/s1
• InChIKey: TZJDKGGUGJKUEY-TUZCBMRWSA-N
• XLogP: 8.24
• TPSA: 232.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1203.36
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-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)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 161029084) is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-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)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-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)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC(CNO)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.COCC(CNOC)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.

What is the InChIKey of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is TZJDKGGUGJKUEY-TUZCBMRWSA-N. The full InChI is InChI=1S/C31H38F2N8O3.C30H36F2N8O3/c1-19-28(21-15-34-39(2)17-21)38-41(23-9-7-6-8-10-23)30(19)37-31(42)36-26-14-27(22(18-43-4)16-35-44-5)40(3)29(26)20-11-12-24(32)25(33)13-20;1-18-27(20-14-33-38(2)16-20)37-40(22-8-6-5-7-9-22)29(18)36-30(41)35-25-13-26(21(15-34-42)17-43-4)39(3)28(25)19-10-11-23(31)24(32)12-19/h6-13,15,17,22,26-27,29,35H,14,16,18H2,1-5H3,(H2,36,37,42);5-12,14,16,21,25-26,28,34,42H,13,15,17H2,1-4H3,(H2,35,36,41)/t22?,26-,27+,29+;21?,25-,26+,28+/m11/s1.

What are the key properties of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)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-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 1203.36 g/mol, XLogP of 8.24, 21 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-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)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 161029084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).