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

C32H32F5N5O2 — CID 139296257

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

[4-[2-(2,6-diethylphenyl)-5-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296257) has the molecular formula C32H32F5N5O2 and a molecular weight of 613.63 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[[2-methoxy-4-(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-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 139296257
• Molecular Formula: C32H32F5N5O2
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.25
• IUPAC Name: [4-[2-(2,6-diethylphenyl)-5-[[2-methoxy-4-(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(F)(F)F)cc1OC)CC2
• InChI: InChI=1S/C32H32F5N5O2/c1-4-18-7-6-8-19(5-2)29(18)42-30(22-14-25(34)27(15-24(22)33)39-31(38)43)23-17-41(12-11-26(23)40-42)16-20-9-10-21(32(35,36)37)13-28(20)44-3/h6-10,13-15H,4-5,11-12,16-17H2,1-3H3,(H3,38,39,43)
• InChIKey: FOSNWQFCXQSAEG-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[[2-methoxy-4-(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-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296257) is [4-[2-(2,6-diethylphenyl)-5-[[2-methoxy-4-(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-[[2-methoxy-4-(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-[[2-methoxy-4-(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(F)(F)F)cc1OC)CC2.

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

The InChIKey is FOSNWQFCXQSAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F5N5O2/c1-4-18-7-6-8-19(5-2)29(18)42-30(22-14-25(34)27(15-24(22)33)39-31(38)43)23-17-41(12-11-26(23)40-42)16-20-9-10-21(32(35,36)37)13-28(20)44-3/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-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

[4-[2-(2,6-diethylphenyl)-5-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 613.63 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,6-diethylphenyl)-5-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).