1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

C30H35FN8O5S — CID 145228590

About 1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 145228590) has the molecular formula C30H35FN8O5S and a molecular weight of 638.73 g/mol. Its IUPAC name is 1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 145228590
• Molecular Formula: C30H35FN8O5S
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.24
• IUPAC Name: 1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1CCC[C@H](NC(=O)Nc2c(C)c(-c3cnc(S(C)(=O)=O)nc3)nn2-c2ccccc2)CC(c2ccnc(F)c2)O1
• InChI: InChI=1S/C30H35FN8O5S/c1-20-27(22-18-33-30(34-19-22)45(3,41)42)37-39(24-9-5-4-6-10-24)28(20)36-29(40)35-23-8-7-13-38(14-15-43-2)44-25(17-23)21-11-12-32-26(31)16-21/h4-6,9-12,16,18-19,23,25H,7-8,13-15,17H2,1-3H3,(H2,35,36,40)/t23-,25?/m0/s1
• InChIKey: MVAVANMJKAOQJN-LFQPHHBNSA-N
• XLogP: 3.87
• TPSA: 153.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 145228590) is 1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is COCCN1CCC[C@H](NC(=O)Nc2c(C)c(-c3cnc(S(C)(=O)=O)nc3)nn2-c2ccccc2)CC(c2ccnc(F)c2)O1.

What is the InChIKey of 1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is MVAVANMJKAOQJN-LFQPHHBNSA-N. The full InChI is InChI=1S/C30H35FN8O5S/c1-20-27(22-18-33-30(34-19-22)45(3,41)42)37-39(24-9-5-4-6-10-24)28(20)36-29(40)35-23-8-7-13-38(14-15-43-2)44-25(17-23)21-11-12-32-26(31)16-21/h4-6,9-12,16,18-19,23,25H,7-8,13-15,17H2,1-3H3,(H2,35,36,40)/t23-,25?/m0/s1.

What are the key properties of 1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 638.73 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-8-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)oxazocan-6-yl]-3-[4-methyl-3-(2-methylsulfonylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 145228590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).