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

C33H33ClF5N5O — CID 139296241

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

[4-[5-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296241) has the molecular formula C33H33ClF5N5O and a molecular weight of 646.10 g/mol. Its IUPAC name is [4-[5-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

• Compound Name: [4-[5-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 139296241
• Molecular Formula: C33H33ClF5N5O
• Molecular Weight: 646.10 g/mol
• Exact Mass: 645.23
• IUPAC Name: [4-[5-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-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)cc1Cl)C(C)(C)C2
• InChI: InChI=1S/C33H33ClF5N5O/c1-5-18-8-7-9-19(6-2)29(18)44-30(22-13-26(36)27(14-25(22)35)41-31(40)45)23-17-43(32(3,4)15-28(23)42-44)16-20-10-11-21(12-24(20)34)33(37,38)39/h7-14H,5-6,15-17H2,1-4H3,(H3,40,41,45)
• InChIKey: YYANBKZWJKKWMI-UHFFFAOYSA-N
• XLogP: 8.44
• 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	646.10
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [4-[5-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296241) is [4-[5-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

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

The canonical SMILES for [4-[5-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-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)cc1Cl)C(C)(C)C2.

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

The InChIKey is YYANBKZWJKKWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF5N5O/c1-5-18-8-7-9-19(6-2)29(18)44-30(22-13-26(36)27(14-25(22)35)41-31(40)45)23-17-43(32(3,4)15-28(23)42-44)16-20-10-11-21(12-24(20)34)33(37,38)39/h7-14H,5-6,15-17H2,1-4H3,(H3,40,41,45).

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

[4-[5-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 646.10 g/mol, XLogP of 8.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).