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

C34H36F5N5O — CID 139296256

About [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-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-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296256) has the molecular formula C34H36F5N5O and a molecular weight of 625.69 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-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-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 139296256
• Molecular Formula: C34H36F5N5O
• Molecular Weight: 625.69 g/mol
• Exact Mass: 625.28
• IUPAC Name: [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-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)cc1C)C(C)(C)C2
• InChI: InChI=1S/C34H36F5N5O/c1-6-20-9-8-10-21(7-2)30(20)44-31(24-14-27(36)28(15-26(24)35)41-32(40)45)25-18-43(33(4,5)16-29(25)42-44)17-22-11-12-23(13-19(22)3)34(37,38)39/h8-15H,6-7,16-18H2,1-5H3,(H3,40,41,45)
• InChIKey: IWTUGJDCLLHJIN-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.69
LogP ≤ 5	8.10
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-[[2-methyl-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-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296256) is [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-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-[[2-methyl-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-[[2-methyl-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)cc1C)C(C)(C)C2.

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

The InChIKey is IWTUGJDCLLHJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F5N5O/c1-6-20-9-8-10-21(7-2)30(20)44-31(24-14-27(36)28(15-26(24)35)41-32(40)45)25-18-43(33(4,5)16-29(25)42-44)17-22-11-12-23(13-19(22)3)34(37,38)39/h8-15H,6-7,16-18H2,1-5H3,(H3,40,41,45).

What are the key properties of [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-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-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 625.69 g/mol, XLogP of 8.10, 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-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).