[4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea

C33H35F4N5O — CID 158855655

About [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea

[4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea (PubChem CID 158855655) has the molecular formula C33H35F4N5O and a molecular weight of 593.67 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea.

Molecular Properties

• Compound Name: [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
• PubChem CID: 158855655
• Molecular Formula: C33H35F4N5O
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.28
• IUPAC Name: [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1C)CN(Cc1ccc(C(F)(F)F)cc1C)CC2
• InChI: InChI=1S/C33H35F4N5O/c1-5-21-8-7-9-22(6-2)30(21)42-31(25-16-27(34)29(15-20(25)4)39-32(38)43)26-18-41(13-12-28(26)40-42)17-23-10-11-24(14-19(23)3)33(35,36)37/h7-11,14-16H,5-6,12-13,17-18H2,1-4H3,(H3,38,39,43)
• InChIKey: JAAATBTZYKGKLI-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?

The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea (CID 158855655) is [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea.

What is the SMILES notation for [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?

The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1C)CN(Cc1ccc(C(F)(F)F)cc1C)CC2.

What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?

The InChIKey is JAAATBTZYKGKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N5O/c1-5-21-8-7-9-22(6-2)30(21)42-31(25-16-27(34)29(15-20(25)4)39-32(38)43)26-18-41(13-12-28(26)40-42)17-23-10-11-24(14-19(23)3)33(35,36)37/h7-11,14-16H,5-6,12-13,17-18H2,1-4H3,(H3,38,39,43).

What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?

[4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea has a molecular weight of 593.67 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea is sourced from PubChem (CID 158855655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).