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

C30H34FN7O2 — CID 155279805

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

1-[(1R,2S)-4-(2-cyclopropyloxyethyl)-2-(2-fluoro-4-pyridinyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 155279805) has the molecular formula C30H34FN7O2 and a molecular weight of 543.65 g/mol. Its IUPAC name is 1-[(1R,2S)-4-(2-cyclopropyloxyethyl)-2-(2-fluoro-4-pyridinyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(1R,2S)-4-(2-cyclopropyloxyethyl)-2-(2-fluoro-4-pyridinyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 155279805
• Molecular Formula: C30H34FN7O2
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.28
• IUPAC Name: 1-[(1R,2S)-4-(2-cyclopropyloxyethyl)-2-(2-fluoro-4-pyridinyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CC(CCOC2CC2)C[C@H]1c1ccnc(F)c1
• InChI: InChI=1S/C30H34FN7O2/c1-19-28(22-17-33-37(2)18-22)36-38(23-6-4-3-5-7-23)29(19)35-30(39)34-26-15-20(11-13-40-24-8-9-24)14-25(26)21-10-12-32-27(31)16-21/h3-7,10,12,16-18,20,24-26H,8-9,11,13-15H2,1-2H3,(H2,34,35,39)/t20?,25-,26+/m0/s1
• InChIKey: GOCJCOWBSYEBAR-XUFZRAOVSA-N
• XLogP: 5.37
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-4-(2-cyclopropyloxyethyl)-2-(2-fluoro-4-pyridinyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(1R,2S)-4-(2-cyclopropyloxyethyl)-2-(2-fluoro-4-pyridinyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 155279805) is 1-[(1R,2S)-4-(2-cyclopropyloxyethyl)-2-(2-fluoro-4-pyridinyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(1R,2S)-4-(2-cyclopropyloxyethyl)-2-(2-fluoro-4-pyridinyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CC(CCOC2CC2)C[C@H]1c1ccnc(F)c1.

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

The InChIKey is GOCJCOWBSYEBAR-XUFZRAOVSA-N. The full InChI is InChI=1S/C30H34FN7O2/c1-19-28(22-17-33-37(2)18-22)36-38(23-6-4-3-5-7-23)29(19)35-30(39)34-26-15-20(11-13-40-24-8-9-24)14-25(26)21-10-12-32-27(31)16-21/h3-7,10,12,16-18,20,24-26H,8-9,11,13-15H2,1-2H3,(H2,34,35,39)/t20?,25-,26+/m0/s1.

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

1-[(1R,2S)-4-(2-cyclopropyloxyethyl)-2-(2-fluoro-4-pyridinyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 543.65 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S)-4-(2-cyclopropyloxyethyl)-2-(2-fluoro-4-pyridinyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 155279805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).