(4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide

C22H23F4N3O2 — CID 66861776

About (4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide

(4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide (PubChem CID 66861776) has the molecular formula C22H23F4N3O2 and a molecular weight of 437.44 g/mol. Its IUPAC name is (4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
• PubChem CID: 66861776
• Molecular Formula: C22H23F4N3O2
• Molecular Weight: 437.44 g/mol
• Exact Mass: 437.17
• IUPAC Name: (4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
• SMILES: C[C@@H]1C2=C(CC[C@H]2C(=O)N(C)CC(O)C(F)(F)F)Cc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C22H23F4N3O2/c1-12-17-10-27-29(15-6-4-14(23)5-7-15)18(17)9-13-3-8-16(20(12)13)21(31)28(2)11-19(30)22(24,25)26/h4-7,10,12,16,19,30H,3,8-9,11H2,1-2H3/t12-,16+,19?/m0/s1
• InChIKey: YOTPKAVHUQOYQX-HAEBDUGBSA-N
• XLogP: 3.76
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.44
LogP ≤ 5	3.76
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 (4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide?

The IUPAC name of (4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide (CID 66861776) is (4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide.

What is the SMILES notation for (4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide?

The canonical SMILES for (4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide is C[C@@H]1C2=C(CC[C@H]2C(=O)N(C)CC(O)C(F)(F)F)Cc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of (4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide?

The InChIKey is YOTPKAVHUQOYQX-HAEBDUGBSA-N. The full InChI is InChI=1S/C22H23F4N3O2/c1-12-17-10-27-29(15-6-4-14(23)5-7-15)18(17)9-13-3-8-16(20(12)13)21(31)28(2)11-19(30)22(24,25)26/h4-7,10,12,16,19,30H,3,8-9,11H2,1-2H3/t12-,16+,19?/m0/s1.

What are the key properties of (4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide?

(4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide has a molecular weight of 437.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide is sourced from PubChem (CID 66861776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).