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

C33H34F5N5O — CID 139296496

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

[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296496) has the molecular formula C33H34F5N5O and a molecular weight of 611.66 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

• Compound Name: [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 139296496
• Molecular Formula: C33H34F5N5O
• Molecular Weight: 611.66 g/mol
• Exact Mass: 611.27
• IUPAC Name: [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[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(F)(F)F)cc1)C(C)(C)C2
• InChI: InChI=1S/C33H34F5N5O/c1-5-20-8-7-9-21(6-2)29(20)43-30(23-14-26(35)27(15-25(23)34)40-31(39)44)24-18-42(32(3,4)16-28(24)41-43)17-19-10-12-22(13-11-19)33(36,37)38/h7-15H,5-6,16-18H2,1-4H3,(H3,39,40,44)
• InChIKey: HPFCNZGKPAXTMS-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.66
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

The IUPAC name of [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296496) is [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

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

The canonical SMILES for [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[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(F)(F)F)cc1)C(C)(C)C2.

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

The InChIKey is HPFCNZGKPAXTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F5N5O/c1-5-20-8-7-9-21(6-2)29(20)43-30(23-14-26(35)27(15-25(23)34)40-31(39)44)24-18-42(32(3,4)16-28(24)41-43)17-19-10-12-22(13-11-19)33(36,37)38/h7-15H,5-6,16-18H2,1-4H3,(H3,39,40,44).

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

[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 611.66 g/mol, XLogP of 7.79, 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)-6,6-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).