1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol

C29H31F5N4O2 — CID 178046490

About 1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol

1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol (PubChem CID 178046490) has the molecular formula C29H31F5N4O2 and a molecular weight of 562.58 g/mol. Its IUPAC name is 1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol
• PubChem CID: 178046490
• Molecular Formula: C29H31F5N4O2
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.24
• IUPAC Name: 1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol
• SMILES: CNCc1ccnc2ccc(-c3ccc(F)c(F)c3OCCc3c(C(O)C(C)(C)C(F)(F)F)nn(C)c3C)cc12
• InChI: InChI=1S/C29H31F5N4O2/c1-16-19(25(37-38(16)5)27(39)28(2,3)29(32,33)34)11-13-40-26-20(7-8-22(30)24(26)31)17-6-9-23-21(14-17)18(15-35-4)10-12-36-23/h6-10,12,14,27,35,39H,11,13,15H2,1-5H3
• InChIKey: NJLXKVXXEKNYLU-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 72.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol?

The IUPAC name of 1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol (CID 178046490) is 1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol.

What is the SMILES notation for 1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol?

The canonical SMILES for 1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol is CNCc1ccnc2ccc(-c3ccc(F)c(F)c3OCCc3c(C(O)C(C)(C)C(F)(F)F)nn(C)c3C)cc12.

What is the InChIKey of 1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol?

The InChIKey is NJLXKVXXEKNYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5N4O2/c1-16-19(25(37-38(16)5)27(39)28(2,3)29(32,33)34)11-13-40-26-20(7-8-22(30)24(26)31)17-6-9-23-21(14-17)18(15-35-4)10-12-36-23/h6-10,12,14,27,35,39H,11,13,15H2,1-5H3.

What are the key properties of 1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol?

1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol has a molecular weight of 562.58 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 178046490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).