1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea

C32H31FN4O2 — CID 68790408

About 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea

1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea (PubChem CID 68790408) has the molecular formula C32H31FN4O2 and a molecular weight of 522.62 g/mol. Its IUPAC name is 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea
• PubChem CID: 68790408
• Molecular Formula: C32H31FN4O2
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.24
• IUPAC Name: 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea
• SMILES: C[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)Nc2ccccc2O)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C32H31FN4O2/c1-20-26-19-34-37(25-15-13-24(33)14-16-25)29(26)18-23-12-11-22(31(20)23)17-28(21-7-3-2-4-8-21)36-32(39)35-27-9-5-6-10-30(27)38/h2-10,13-16,19-20,22,28,38H,11-12,17-18H2,1H3,(H2,35,36,39)/t20-,22+,28?/m0/s1
• InChIKey: QHMNDTKYWLMOHM-FDBSDCMXSA-N
• XLogP: 7.04
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea?

The IUPAC name of 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea (CID 68790408) is 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea.

What is the SMILES notation for 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea?

The canonical SMILES for 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea is C[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)Nc2ccccc2O)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea?

The InChIKey is QHMNDTKYWLMOHM-FDBSDCMXSA-N. The full InChI is InChI=1S/C32H31FN4O2/c1-20-26-19-34-37(25-15-13-24(33)14-16-25)29(26)18-23-12-11-22(31(20)23)17-28(21-7-3-2-4-8-21)36-32(39)35-27-9-5-6-10-30(27)38/h2-10,13-16,19-20,22,28,38H,11-12,17-18H2,1H3,(H2,35,36,39)/t20-,22+,28?/m0/s1.

What are the key properties of 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea?

1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea has a molecular weight of 522.62 g/mol, XLogP of 7.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(2-hydroxyphenyl)urea is sourced from PubChem (CID 68790408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).