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

C27H27ClFN7O3 — CID 135226321

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

1-[3-(2-chloropyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea (PubChem CID 135226321) has the molecular formula C27H27ClFN7O3 and a molecular weight of 552.01 g/mol. Its IUPAC name is 1-[3-(2-chloropyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-chloropyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea
• PubChem CID: 135226321
• Molecular Formula: C27H27ClFN7O3
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.18
• IUPAC Name: 1-[3-(2-chloropyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea
• SMILES: COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(Cl)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C27H27ClFN7O3/c1-16-23(18-14-31-26(28)32-15-18)35-36(19-6-4-3-5-7-19)25(16)34-27(37)33-21-13-20(9-11-38-2)39-24(21)17-8-10-30-22(29)12-17/h3-8,10,12,14-15,20-21,24H,9,11,13H2,1-2H3,(H2,33,34,37)/t20-,21-,24+/m1/s1
• InChIKey: MEWAEJGXGAYUDB-LGVFNWMJSA-N
• XLogP: 4.88
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloropyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea?

The IUPAC name of 1-[3-(2-chloropyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea (CID 135226321) is 1-[3-(2-chloropyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea.

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

The canonical SMILES for 1-[3-(2-chloropyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(Cl)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.

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

The InChIKey is MEWAEJGXGAYUDB-LGVFNWMJSA-N. The full InChI is InChI=1S/C27H27ClFN7O3/c1-16-23(18-14-31-26(28)32-15-18)35-36(19-6-4-3-5-7-19)25(16)34-27(37)33-21-13-20(9-11-38-2)39-24(21)17-8-10-30-22(29)12-17/h3-8,10,12,14-15,20-21,24H,9,11,13H2,1-2H3,(H2,33,34,37)/t20-,21-,24+/m1/s1.

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

1-[3-(2-chloropyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea has a molecular weight of 552.01 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-chloropyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea is sourced from PubChem (CID 135226321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).