N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C25H38N4O2 — CID 71462075

About N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 71462075) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• PubChem CID: 71462075
• Molecular Formula: C25H38N4O2
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.30
• IUPAC Name: N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H]1CC(C)(C)Cc2nn(CC(C)C)cc21
• InChI: InChI=1S/C25H38N4O2/c1-17(2)15-29-16-20-22(12-25(4,5)13-23(20)28-29)26-14-24(31)21(27-18(3)30)11-19-9-7-6-8-10-19/h6-10,16-17,21-22,24,26,31H,11-15H2,1-5H3,(H,27,30)/t21-,22+,24+/m0/s1
• InChIKey: PISWYTCLVHPEEE-WMTXJRDZSA-N
• XLogP: 3.25
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 71462075) is N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H]1CC(C)(C)Cc2nn(CC(C)C)cc21.

What is the InChIKey of N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The InChIKey is PISWYTCLVHPEEE-WMTXJRDZSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-17(2)15-29-16-20-22(12-25(4,5)13-23(20)28-29)26-14-24(31)21(27-18(3)30)11-19-9-7-6-8-10-19/h6-10,16-17,21-22,24,26,31H,11-15H2,1-5H3,(H,27,30)/t21-,22+,24+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 426.61 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 71462075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).