1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea

C29H33FN8O3 — CID 137495101

About 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 137495101) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 137495101
• Molecular Formula: C29H33FN8O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.27
• IUPAC Name: 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)N1C
• InChI: InChI=1S/C29H33FN8O3/c1-18-25(20-16-32-29(41-4)33-17-20)36-38(21-8-6-5-7-9-21)27(18)35-28(39)34-23-15-22(11-13-40-3)37(2)26(23)19-10-12-31-24(30)14-19/h5-10,12,14,16-17,22-23,26H,11,13,15H2,1-4H3,(H2,34,35,39)/t22-,23-,26+/m1/s1
• InChIKey: MERLHUZJBXDJOS-PLXFJCCSSA-N
• XLogP: 4.15
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 137495101) is 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)N1C.

What is the InChIKey of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The InChIKey is MERLHUZJBXDJOS-PLXFJCCSSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-18-25(20-16-32-29(41-4)33-17-20)36-38(21-8-6-5-7-9-21)27(18)35-28(39)34-23-15-22(11-13-40-3)37(2)26(23)19-10-12-31-24(30)14-19/h5-10,12,14,16-17,22-23,26H,11,13,15H2,1-4H3,(H2,34,35,39)/t22-,23-,26+/m1/s1.

What are the key properties of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?

1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 560.63 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 137495101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).