(4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide

C26H26FN3O2 — CID 66863170

About (4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide

(4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide (PubChem CID 66863170) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is (4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide.

Molecular Properties

• Compound Name: (4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide
• PubChem CID: 66863170
• Molecular Formula: C26H26FN3O2
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.20
• IUPAC Name: (4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide
• SMILES: C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](C(=O)N(CCO)c1ccccc1)CC2
• InChI: InChI=1S/C26H26FN3O2/c1-17-23-16-28-30(21-10-8-19(27)9-11-21)24(23)15-18-7-12-22(25(17)18)26(32)29(13-14-31)20-5-3-2-4-6-20/h2-6,8-11,15-17,22,28,31H,7,12-14H2,1H3/t17-,22-/m0/s1
• InChIKey: RAFAZBRUTDDJLM-JTSKRJEESA-N
• XLogP: 4.30
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide?

The IUPAC name of (4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide (CID 66863170) is (4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide.

What is the SMILES notation for (4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide?

The canonical SMILES for (4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](C(=O)N(CCO)c1ccccc1)CC2.

What is the InChIKey of (4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide?

The InChIKey is RAFAZBRUTDDJLM-JTSKRJEESA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-17-23-16-28-30(21-10-8-19(27)9-11-21)24(23)15-18-7-12-22(25(17)18)26(32)29(13-14-31)20-5-3-2-4-6-20/h2-6,8-11,15-17,22,28,31H,7,12-14H2,1H3/t17-,22-/m0/s1.

What are the key properties of (4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide?

(4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide is sourced from PubChem (CID 66863170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).