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

C32H32FN5O — CID 68792987

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

3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-methyl-1-pyridin-4-ylurea (PubChem CID 68792987) has the molecular formula C32H32FN5O and a molecular weight of 521.64 g/mol. Its IUPAC name is 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-methyl-1-pyridin-4-ylurea.

Molecular Properties

• Compound Name: 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-methyl-1-pyridin-4-ylurea
• PubChem CID: 68792987
• Molecular Formula: C32H32FN5O
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.26
• IUPAC Name: 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-methyl-1-pyridin-4-ylurea
• SMILES: C[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)N(C)c2ccncc2)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C32H32FN5O/c1-21-28-20-35-38(27-12-10-25(33)11-13-27)30(28)19-24-9-8-23(31(21)24)18-29(22-6-4-3-5-7-22)36-32(39)37(2)26-14-16-34-17-15-26/h3-7,10-17,20-21,23,29H,8-9,18-19H2,1-2H3,(H,36,39)/t21-,23+,29?/m0/s1
• InChIKey: AZIYFHRAZRGLLI-QKXQIYBMSA-N
• XLogP: 6.75
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-methyl-1-pyridin-4-ylurea (CID 68792987) is 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-methyl-1-pyridin-4-ylurea.

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

The canonical SMILES for 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-methyl-1-pyridin-4-ylurea is C[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)N(C)c2ccncc2)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1.

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

The InChIKey is AZIYFHRAZRGLLI-QKXQIYBMSA-N. The full InChI is InChI=1S/C32H32FN5O/c1-21-28-20-35-38(27-12-10-25(33)11-13-27)30(28)19-24-9-8-23(31(21)24)18-29(22-6-4-3-5-7-22)36-32(39)37(2)26-14-16-34-17-15-26/h3-7,10-17,20-21,23,29H,8-9,18-19H2,1-2H3,(H,36,39)/t21-,23+,29?/m0/s1.

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

3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-methyl-1-pyridin-4-ylurea has a molecular weight of 521.64 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-methyl-1-pyridin-4-ylurea is sourced from PubChem (CID 68792987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).