2-[[[1-(2,4-difluorophenyl)-6-methylindazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

C28H27F6N3O2 — CID 11992520

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

2-[[[1-(2,4-difluorophenyl)-6-methylindazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 11992520) has the molecular formula C28H27F6N3O2 and a molecular weight of 551.53 g/mol. Its IUPAC name is 2-[[[1-(2,4-difluorophenyl)-6-methylindazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

• Compound Name: 2-[[[1-(2,4-difluorophenyl)-6-methylindazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
• PubChem CID: 11992520
• Molecular Formula: C28H27F6N3O2
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.20
• IUPAC Name: 2-[[[1-(2,4-difluorophenyl)-6-methylindazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(F)cc1F)C(F)(F)F
• InChI: InChI=1S/C28H27F6N3O2/c1-16-9-22(19-13-36-37(24(19)10-16)23-7-5-18(30)12-21(23)31)35-15-27(38,28(32,33)34)14-26(2,3)20-11-17(29)6-8-25(20)39-4/h5-13,35,38H,14-15H2,1-4H3
• InChIKey: JAYTZSDLCSECTP-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 59.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[[1-(2,4-difluorophenyl)-6-methylindazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 11992520) is 2-[[[1-(2,4-difluorophenyl)-6-methylindazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

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

The canonical SMILES for 2-[[[1-(2,4-difluorophenyl)-6-methylindazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(F)cc1F)C(F)(F)F.

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

The InChIKey is JAYTZSDLCSECTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N3O2/c1-16-9-22(19-13-36-37(24(19)10-16)23-7-5-18(30)12-21(23)31)35-15-27(38,28(32,33)34)14-26(2,3)20-11-17(29)6-8-25(20)39-4/h5-13,35,38H,14-15H2,1-4H3.

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

2-[[[1-(2,4-difluorophenyl)-6-methylindazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 551.53 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[1-(2,4-difluorophenyl)-6-methylindazol-4-yl]amino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 11992520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).