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

C31H31F4N5O — CID 139296314

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

[4-[2-(2,6-diethylphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (PubChem CID 139296314) has the molecular formula C31H31F4N5O and a molecular weight of 565.62 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.

Molecular Properties

• Compound Name: [4-[2-(2,6-diethylphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
• PubChem CID: 139296314
• Molecular Formula: C31H31F4N5O
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.25
• IUPAC Name: [4-[2-(2,6-diethylphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(Cc1ccccc1C(F)(F)F)CC2
• InChI: InChI=1S/C31H31F4N5O/c1-3-19-9-7-10-20(4-2)28(19)40-29(21-12-13-27(25(32)16-21)37-30(36)41)23-18-39(15-14-26(23)38-40)17-22-8-5-6-11-24(22)31(33,34)35/h5-13,16H,3-4,14-15,17-18H2,1-2H3,(H3,36,37,41)
• InChIKey: NLIMDGIYPNRMHT-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	6.87
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-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?

The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (CID 139296314) is [4-[2-(2,6-diethylphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.

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

The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(Cc1ccccc1C(F)(F)F)CC2.

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

The InChIKey is NLIMDGIYPNRMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N5O/c1-3-19-9-7-10-20(4-2)28(19)40-29(21-12-13-27(25(32)16-21)37-30(36)41)23-18-39(15-14-26(23)38-40)17-22-8-5-6-11-24(22)31(33,34)35/h5-13,16H,3-4,14-15,17-18H2,1-2H3,(H3,36,37,41).

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

[4-[2-(2,6-diethylphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea has a molecular weight of 565.62 g/mol, XLogP of 6.87, 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-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 139296314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).