4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol

C26H23F6N3O — CID 87703440

About 4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol

4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol (PubChem CID 87703440) has the molecular formula C26H23F6N3O and a molecular weight of 507.48 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol.

Molecular Properties

• Compound Name: 4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol
• PubChem CID: 87703440
• Molecular Formula: C26H23F6N3O
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.17
• IUPAC Name: 4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol
• SMILES: CC(C)(CC(O)(CNc1cccc2c1ccn2-c1ccc(F)nc1)C(F)(F)F)c1cc(F)ccc1F
• InChI: InChI=1S/C26H23F6N3O/c1-24(2,19-12-16(27)6-8-20(19)28)14-25(36,26(30,31)32)15-34-21-4-3-5-22-18(21)10-11-35(22)17-7-9-23(29)33-13-17/h3-13,34,36H,14-15H2,1-2H3
• InChIKey: DLYSAXZZMDTVDV-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 50.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol?

The IUPAC name of 4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol (CID 87703440) is 4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol.

What is the SMILES notation for 4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol?

The canonical SMILES for 4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol is CC(C)(CC(O)(CNc1cccc2c1ccn2-c1ccc(F)nc1)C(F)(F)F)c1cc(F)ccc1F.

What is the InChIKey of 4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol?

The InChIKey is DLYSAXZZMDTVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N3O/c1-24(2,19-12-16(27)6-8-20(19)28)14-25(36,26(30,31)32)15-34-21-4-3-5-22-18(21)10-11-35(22)17-7-9-23(29)33-13-17/h3-13,34,36H,14-15H2,1-2H3.

What are the key properties of 4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol?

4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol has a molecular weight of 507.48 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-difluorophenyl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indol-4-yl]amino]methyl]-4-methylpentan-2-ol is sourced from PubChem (CID 87703440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).