4-(2-benzyl-1,3-dioxol-4-yl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]methyl]-4-methylpentan-2-ol

C29H28F4N4O3 — CID 69119865

About 4-(2-benzyl-1,3-dioxol-4-yl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]methyl]-4-methylpentan-2-ol

4-(2-benzyl-1,3-dioxol-4-yl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]methyl]-4-methylpentan-2-ol (PubChem CID 69119865) has the molecular formula C29H28F4N4O3 and a molecular weight of 556.56 g/mol. Its IUPAC name is 4-(2-benzyl-1,3-dioxol-4-yl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]methyl]-4-methylpentan-2-ol.

Molecular Properties

• Compound Name: 4-(2-benzyl-1,3-dioxol-4-yl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]methyl]-4-methylpentan-2-ol
• PubChem CID: 69119865
• Molecular Formula: C29H28F4N4O3
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.21
• IUPAC Name: 4-(2-benzyl-1,3-dioxol-4-yl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]methyl]-4-methylpentan-2-ol
• SMILES: CC(C)(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)nc1)C(F)(F)F)C1=COC(Cc2ccccc2)O1
• InChI: InChI=1S/C29H28F4N4O3/c1-27(2,24-16-39-26(40-24)13-19-7-4-3-5-8-19)17-28(38,29(31,32)33)18-35-22-9-6-10-23-21(22)15-36-37(23)20-11-12-25(30)34-14-20/h3-12,14-16,26,35,38H,13,17-18H2,1-2H3
• InChIKey: VVMHDEFYNSVLIJ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 81.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(2-benzyl-1,3-dioxol-4-yl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]methyl]-4-methylpentan-2-ol (CID 69119865) is 4-(2-benzyl-1,3-dioxol-4-yl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]methyl]-4-methylpentan-2-ol.

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

The canonical SMILES for 4-(2-benzyl-1,3-dioxol-4-yl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]methyl]-4-methylpentan-2-ol is CC(C)(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)nc1)C(F)(F)F)C1=COC(Cc2ccccc2)O1.

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

The InChIKey is VVMHDEFYNSVLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O3/c1-27(2,24-16-39-26(40-24)13-19-7-4-3-5-8-19)17-28(38,29(31,32)33)18-35-22-9-6-10-23-21(22)15-36-37(23)20-11-12-25(30)34-14-20/h3-12,14-16,26,35,38H,13,17-18H2,1-2H3.

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

4-(2-benzyl-1,3-dioxol-4-yl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]methyl]-4-methylpentan-2-ol has a molecular weight of 556.56 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-benzyl-1,3-dioxol-4-yl)-1,1,1-trifluoro-2-[[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]methyl]-4-methylpentan-2-ol is sourced from PubChem (CID 69119865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).