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

C31H30F5N5O — CID 139296710

About [4-[2-(2,6-diethylphenyl)-5-[[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-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296710) has the molecular formula C31H30F5N5O and a molecular weight of 583.61 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[[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-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 139296710
• Molecular Formula: C31H30F5N5O
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.24
• IUPAC Name: [4-[2-(2,6-diethylphenyl)-5-[[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)cc1)CC2
• InChI: InChI=1S/C31H30F5N5O/c1-3-19-6-5-7-20(4-2)28(19)41-29(22-14-25(33)27(15-24(22)32)38-30(37)42)23-17-40(13-12-26(23)39-41)16-18-8-10-21(11-9-18)31(34,35)36/h5-11,14-15H,3-4,12-13,16-17H2,1-2H3,(H3,37,38,42)
• InChIKey: HQJMBGRLXRDJPU-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	7.01
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-(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-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296710) is [4-[2-(2,6-diethylphenyl)-5-[[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-[[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-[[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)cc1)CC2.

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

The InChIKey is HQJMBGRLXRDJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5N5O/c1-3-19-6-5-7-20(4-2)28(19)41-29(22-14-25(33)27(15-24(22)32)38-30(37)42)23-17-40(13-12-26(23)39-41)16-18-8-10-21(11-9-18)31(34,35)36/h5-11,14-15H,3-4,12-13,16-17H2,1-2H3,(H3,37,38,42).

What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[[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-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 583.61 g/mol, XLogP of 7.01, 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-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).