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

C29H35FN8O3 — CID 130355329

About 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)-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 130355329) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is 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)-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: 130355329
• Molecular Formula: C29H35FN8O3
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.28
• IUPAC Name: 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: 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/C29H35FN8O3/c1-18-26(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/h5-12,14-15,21,23-24,27,39H,13,16-17H2,1-4H3,(H2,33,34,40)/t21?,23-,24+,27+/m1/s1
• InChIKey: TWIVRDQMCCVQRT-GQPKEGNJSA-N
• XLogP: 3.31
• TPSA: 122.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
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-(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)-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 130355329) is 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)-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)-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 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)-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 TWIVRDQMCCVQRT-GQPKEGNJSA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-18-26(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/h5-12,14-15,21,23-24,27,39H,13,16-17H2,1-4H3,(H2,33,34,40)/t21?,23-,24+,27+/m1/s1.

What are the key properties of 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)-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 562.65 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 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-(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 130355329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).