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

C28H23F6N5O — CID 139296421

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

[4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296421) has the molecular formula C28H23F6N5O and a molecular weight of 559.51 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

• Compound Name: [4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 139296421
• Molecular Formula: C28H23F6N5O
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.18
• IUPAC Name: [4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• SMILES: Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ccc(C(F)(F)F)cc1F)CC2
• InChI: InChI=1S/C28H23F6N5O/c1-14-4-3-5-15(2)25(14)39-26(17-11-20(30)23(12-19(17)29)36-27(35)40)18-13-38(9-8-22(18)37-39)24-7-6-16(10-21(24)31)28(32,33)34/h3-7,10-12H,8-9,13H2,1-2H3,(H3,35,36,40)
• InChIKey: YVNABQBLEJZQBR-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

The IUPAC name of [4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296421) is [4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-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-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

The canonical SMILES for [4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ccc(C(F)(F)F)cc1F)CC2.

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

The InChIKey is YVNABQBLEJZQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N5O/c1-14-4-3-5-15(2)25(14)39-26(17-11-20(30)23(12-19(17)29)36-27(35)40)18-13-38(9-8-22(18)37-39)24-7-6-16(10-21(24)31)28(32,33)34/h3-7,10-12H,8-9,13H2,1-2H3,(H3,35,36,40).

What are the key properties of [4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

[4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 559.51 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).