N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide

C26H29N3O3 — CID 42457754

About N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide

N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide (PubChem CID 42457754) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide
• PubChem CID: 42457754
• Molecular Formula: C26H29N3O3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.22
• IUPAC Name: N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide
• SMILES: Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)c1ccc(C#CC(C)(C)O)o1
• InChI: InChI=1S/C26H29N3O3/c1-17-8-6-7-9-21(17)29-22-15-25(2,3)14-20(19(22)16-27-29)28-24(30)23-11-10-18(32-23)12-13-26(4,5)31/h6-11,16,20,31H,14-15H2,1-5H3,(H,28,30)/t20-/m1/s1
• InChIKey: GMTVNNMWFBBJAK-HXUWFJFHSA-N
• XLogP: 4.34
• TPSA: 80.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide?

The IUPAC name of N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide (CID 42457754) is N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide.

What is the SMILES notation for N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide?

The canonical SMILES for N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide is Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)c1ccc(C#CC(C)(C)O)o1.

What is the InChIKey of N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide?

The InChIKey is GMTVNNMWFBBJAK-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17-8-6-7-9-21(17)29-22-15-25(2,3)14-20(19(22)16-27-29)28-24(30)23-11-10-18(32-23)12-13-26(4,5)31/h6-11,16,20,31H,14-15H2,1-5H3,(H,28,30)/t20-/m1/s1.

What are the key properties of N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide?

N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide is sourced from PubChem (CID 42457754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).