(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol

C29H30F3N3O2 — CID 66648438

About (2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol

(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol (PubChem CID 66648438) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is (2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol.

Molecular Properties

• Compound Name: (2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol
• PubChem CID: 66648438
• Molecular Formula: C29H30F3N3O2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.23
• IUPAC Name: (2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol
• SMILES: Cc1cc(NC[C@](O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)c2cnn(-c3ccccc3)c2c1
• InChI: InChI=1S/C29H30F3N3O2/c1-19-14-24(22-16-34-35(25(22)15-19)21-9-5-4-6-10-21)33-18-28(36,29(30,31)32)17-27(2,3)23-11-7-8-20-12-13-37-26(20)23/h4-11,14-16,33,36H,12-13,17-18H2,1-3H3/t28-/m1/s1
• InChIKey: HHMLGKXJPRCRTO-MUUNZHRXSA-N
• XLogP: 6.34
• TPSA: 59.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol?

The IUPAC name of (2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol (CID 66648438) is (2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol.

What is the SMILES notation for (2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol?

The canonical SMILES for (2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol is Cc1cc(NC[C@](O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)c2cnn(-c3ccccc3)c2c1.

What is the InChIKey of (2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol?

The InChIKey is HHMLGKXJPRCRTO-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H30F3N3O2/c1-19-14-24(22-16-34-35(25(22)15-19)21-9-5-4-6-10-21)33-18-28(36,29(30,31)32)17-27(2,3)23-11-7-8-20-12-13-37-26(20)23/h4-11,14-16,33,36H,12-13,17-18H2,1-3H3/t28-/m1/s1.

What are the key properties of (2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol?

(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol has a molecular weight of 509.57 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol is sourced from PubChem (CID 66648438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).