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

C32H32F5N5O — CID 139296240

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

[4-[2-(2,6-diethylphenyl)-5-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296240) has the molecular formula C32H32F5N5O and a molecular weight of 597.63 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

• Compound Name: [4-[2-(2,6-diethylphenyl)-5-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 139296240
• Molecular Formula: C32H32F5N5O
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.25
• IUPAC Name: [4-[2-(2,6-diethylphenyl)-5-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(C)cc1C(F)(F)F)CC2
• InChI: InChI=1S/C32H32F5N5O/c1-4-19-7-6-8-20(5-2)29(19)42-30(22-14-26(34)28(15-25(22)33)39-31(38)43)23-17-41(12-11-27(23)40-42)16-21-10-9-18(3)13-24(21)32(35,36)37/h6-10,13-15H,4-5,11-12,16-17H2,1-3H3,(H3,38,39,43)
• InChIKey: SYSXFZTUWVXNFI-UHFFFAOYSA-N
• XLogP: 7.32
• 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	597.63
LogP ≤ 5	7.32
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-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296240) is [4-[2-(2,6-diethylphenyl)-5-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

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

The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(C)cc1C(F)(F)F)CC2.

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

The InChIKey is SYSXFZTUWVXNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F5N5O/c1-4-19-7-6-8-20(5-2)29(19)42-30(22-14-26(34)28(15-25(22)33)39-31(38)43)23-17-41(12-11-27(23)40-42)16-21-10-9-18(3)13-24(21)32(35,36)37/h6-10,13-15H,4-5,11-12,16-17H2,1-3H3,(H3,38,39,43).

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

[4-[2-(2,6-diethylphenyl)-5-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 597.63 g/mol, XLogP of 7.32, 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-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).