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

C34H35FN4O2 — CID 68789760

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

1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 68789760) has the molecular formula C34H35FN4O2 and a molecular weight of 550.68 g/mol. Its IUPAC name is 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-[(4-methoxyphenyl)methyl]urea
• PubChem CID: 68789760
• Molecular Formula: C34H35FN4O2
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.27
• IUPAC Name: 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-[(4-methoxyphenyl)methyl]urea
• SMILES: COc1ccc(CNC(=O)NC(C[C@H]2CCC3=C2[C@@H](C)C2=CNN(c4ccc(F)cc4)C2=C3)c2ccccc2)cc1
• InChI: InChI=1S/C34H35FN4O2/c1-22-30-21-37-39(28-14-12-27(35)13-15-28)32(30)19-26-11-10-25(33(22)26)18-31(24-6-4-3-5-7-24)38-34(40)36-20-23-8-16-29(41-2)17-9-23/h3-9,12-17,19,21-22,25,31,37H,10-11,18,20H2,1-2H3,(H2,36,38,40)/t22-,25+,31?/m0/s1
• InChIKey: VFDVOVHOHOXYQS-IYAZVJMJSA-N
• XLogP: 6.91
• TPSA: 65.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-[(4-methoxyphenyl)methyl]urea (CID 68789760) is 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-[(4-methoxyphenyl)methyl]urea.

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

The canonical SMILES for 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NC(C[C@H]2CCC3=C2[C@@H](C)C2=CNN(c4ccc(F)cc4)C2=C3)c2ccccc2)cc1.

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

The InChIKey is VFDVOVHOHOXYQS-IYAZVJMJSA-N. The full InChI is InChI=1S/C34H35FN4O2/c1-22-30-21-37-39(28-14-12-27(35)13-15-28)32(30)19-26-11-10-25(33(22)26)18-31(24-6-4-3-5-7-24)38-34(40)36-20-23-8-16-29(41-2)17-9-23/h3-9,12-17,19,21-22,25,31,37H,10-11,18,20H2,1-2H3,(H2,36,38,40)/t22-,25+,31?/m0/s1.

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

1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 550.68 g/mol, XLogP of 6.91, 8 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-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 68789760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).