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

C29H32FN7O3 — CID 137495130

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

1-[(1R,2S,4S)-2-(2-fluoro-4-pyridinyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 137495130) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-(2-fluoro-4-pyridinyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(1R,2S,4S)-2-(2-fluoro-4-pyridinyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 137495130
• Molecular Formula: C29H32FN7O3
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.26
• IUPAC Name: 1-[(1R,2S,4S)-2-(2-fluoro-4-pyridinyl)-4-(2-methoxyethyl)cyclopentyl]-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)C1
• InChI: InChI=1S/C29H32FN7O3/c1-18-26(21-16-32-29(40-3)33-17-21)36-37(22-7-5-4-6-8-22)27(18)35-28(38)34-24-14-19(10-12-39-2)13-23(24)20-9-11-31-25(30)15-20/h4-9,11,15-17,19,23-24H,10,12-14H2,1-3H3,(H2,34,35,38)/t19-,23-,24+/m0/s1
• InChIKey: XMPHKJSVENYPDJ-WDJPJFJCSA-N
• XLogP: 4.90
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	4.90
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-[(1R,2S,4S)-2-(2-fluoro-4-pyridinyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(1R,2S,4S)-2-(2-fluoro-4-pyridinyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 137495130) is 1-[(1R,2S,4S)-2-(2-fluoro-4-pyridinyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(1R,2S,4S)-2-(2-fluoro-4-pyridinyl)-4-(2-methoxyethyl)cyclopentyl]-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)C1.

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

The InChIKey is XMPHKJSVENYPDJ-WDJPJFJCSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-18-26(21-16-32-29(40-3)33-17-21)36-37(22-7-5-4-6-8-22)27(18)35-28(38)34-24-14-19(10-12-39-2)13-23(24)20-9-11-31-25(30)15-20/h4-9,11,15-17,19,23-24H,10,12-14H2,1-3H3,(H2,34,35,38)/t19-,23-,24+/m0/s1.

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

1-[(1R,2S,4S)-2-(2-fluoro-4-pyridinyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 545.62 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S,4S)-2-(2-fluoro-4-pyridinyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 137495130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).