1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea

C30H31FN8O3 — CID 135226336

About 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea

1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135226336) has the molecular formula C30H31FN8O3 and a molecular weight of 570.63 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135226336
• Molecular Formula: C30H31FN8O3
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.25
• IUPAC Name: 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)ncn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C30H31FN8O3/c1-18-26(20-13-24-29(33-16-20)38(2)17-34-24)37-39(21-7-5-4-6-8-21)28(18)36-30(40)35-23-15-22(10-12-41-3)42-27(23)19-9-11-32-25(31)14-19/h4-9,11,13-14,16-17,22-23,27H,10,12,15H2,1-3H3,(H2,35,36,40)/t22-,23-,27+/m1/s1
• InChIKey: PLZQBDJHFWWSEG-NOTUOJBMSA-N
• XLogP: 4.72
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	4.72
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)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (CID 135226336) is 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)ncn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.

What is the InChIKey of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is PLZQBDJHFWWSEG-NOTUOJBMSA-N. The full InChI is InChI=1S/C30H31FN8O3/c1-18-26(20-13-24-29(33-16-20)38(2)17-34-24)37-39(21-7-5-4-6-8-21)28(18)36-30(40)35-23-15-22(10-12-41-3)42-27(23)19-9-11-32-25(31)14-19/h4-9,11,13-14,16-17,22-23,27H,10,12,15H2,1-3H3,(H2,35,36,40)/t22-,23-,27+/m1/s1.

What are the key properties of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?

1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 570.63 g/mol, XLogP of 4.72, 8 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)oxolan-3-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).