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

C35H37FN4O — CID 68793523

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

1-benzyl-1-ethyl-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea (PubChem CID 68793523) has the molecular formula C35H37FN4O and a molecular weight of 548.71 g/mol. Its IUPAC name is 1-benzyl-1-ethyl-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-1-ethyl-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea
• PubChem CID: 68793523
• Molecular Formula: C35H37FN4O
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.30
• IUPAC Name: 1-benzyl-1-ethyl-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea
• SMILES: CCN(Cc1ccccc1)C(=O)NC(C[C@H]1CCC2=C1[C@@H](C)C1=CNN(c3ccc(F)cc3)C1=C2)c1ccccc1
• InChI: InChI=1S/C35H37FN4O/c1-3-39(23-25-10-6-4-7-11-25)35(41)38-32(26-12-8-5-9-13-26)20-27-14-15-28-21-33-31(24(2)34(27)28)22-37-40(33)30-18-16-29(36)17-19-30/h4-13,16-19,21-22,24,27,32,37H,3,14-15,20,23H2,1-2H3,(H,38,41)/t24-,27+,32?/m0/s1
• InChIKey: FPZYQXRQCAPLIX-SRSQPOCJSA-N
• XLogP: 7.64
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-1-ethyl-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea (CID 68793523) is 1-benzyl-1-ethyl-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea.

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

The canonical SMILES for 1-benzyl-1-ethyl-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea is CCN(Cc1ccccc1)C(=O)NC(C[C@H]1CCC2=C1[C@@H](C)C1=CNN(c3ccc(F)cc3)C1=C2)c1ccccc1.

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

The InChIKey is FPZYQXRQCAPLIX-SRSQPOCJSA-N. The full InChI is InChI=1S/C35H37FN4O/c1-3-39(23-25-10-6-4-7-11-25)35(41)38-32(26-12-8-5-9-13-26)20-27-14-15-28-21-33-31(24(2)34(27)28)22-37-40(33)30-18-16-29(36)17-19-30/h4-13,16-19,21-22,24,27,32,37H,3,14-15,20,23H2,1-2H3,(H,38,41)/t24-,27+,32?/m0/s1.

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

1-benzyl-1-ethyl-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea has a molecular weight of 548.71 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-ethyl-3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]urea is sourced from PubChem (CID 68793523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).