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

C31H30FN5O — CID 68789704

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

1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-pyridin-3-ylurea (PubChem CID 68789704) has the molecular formula C31H30FN5O and a molecular weight of 507.61 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-pyridin-3-ylurea.

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-pyridin-3-ylurea
• PubChem CID: 68789704
• Molecular Formula: C31H30FN5O
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.24
• 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-pyridin-3-ylurea
• SMILES: C[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)Nc2cccnc2)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C31H30FN5O/c1-20-27-19-34-37(26-13-11-24(32)12-14-26)29(27)17-23-10-9-22(30(20)23)16-28(21-6-3-2-4-7-21)36-31(38)35-25-8-5-15-33-18-25/h2-8,11-15,18-20,22,28H,9-10,16-17H2,1H3,(H2,35,36,38)/t20-,22+,28?/m0/s1
• InChIKey: RWPLSKFBYGJLCJ-FDBSDCMXSA-N
• XLogP: 6.73
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
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 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-pyridin-3-ylurea?

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-pyridin-3-ylurea (CID 68789704) is 1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-pyridin-3-ylurea.

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-pyridin-3-ylurea?

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-pyridin-3-ylurea is C[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)Nc2cccnc2)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-pyridin-3-ylurea?

The InChIKey is RWPLSKFBYGJLCJ-FDBSDCMXSA-N. The full InChI is InChI=1S/C31H30FN5O/c1-20-27-19-34-37(26-13-11-24(32)12-14-26)29(27)17-23-10-9-22(30(20)23)16-28(21-6-3-2-4-7-21)36-31(38)35-25-8-5-15-33-18-25/h2-8,11-15,18-20,22,28H,9-10,16-17H2,1H3,(H2,35,36,38)/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-pyridin-3-ylurea?

1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-pyridin-3-ylurea has a molecular weight of 507.61 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 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-pyridin-3-ylurea is sourced from PubChem (CID 68789704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).