(4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide

C23H25F4N3O — CID 66863012

About (4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide

(4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide (PubChem CID 66863012) has the molecular formula C23H25F4N3O and a molecular weight of 435.47 g/mol. Its IUPAC name is (4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
• PubChem CID: 66863012
• Molecular Formula: C23H25F4N3O
• Molecular Weight: 435.47 g/mol
• Exact Mass: 435.19
• IUPAC Name: (4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
• SMILES: CCN(CCC(F)(F)F)C(=O)[C@@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
• InChI: InChI=1S/C23H25F4N3O/c1-3-29(11-10-23(25,26)27)22(31)18-9-4-15-12-20-19(14(2)21(15)18)13-28-30(20)17-7-5-16(24)6-8-17/h5-8,13-14,18H,3-4,9-12H2,1-2H3/t14-,18+/m0/s1
• InChIKey: AATGUUKBWDFSEB-KBXCAEBGSA-N
• XLogP: 5.18
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.47
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide?

The IUPAC name of (4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide (CID 66863012) is (4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide.

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

The canonical SMILES for (4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide is CCN(CCC(F)(F)F)C(=O)[C@@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2.

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

The InChIKey is AATGUUKBWDFSEB-KBXCAEBGSA-N. The full InChI is InChI=1S/C23H25F4N3O/c1-3-29(11-10-23(25,26)27)22(31)18-9-4-15-12-20-19(14(2)21(15)18)13-28-30(20)17-7-5-16(24)6-8-17/h5-8,13-14,18H,3-4,9-12H2,1-2H3/t14-,18+/m0/s1.

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

(4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide has a molecular weight of 435.47 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide is sourced from PubChem (CID 66863012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).