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

C29H26F5N5O — CID 139296422

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

[4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea (PubChem CID 139296422) has the molecular formula C29H26F5N5O and a molecular weight of 555.55 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-fluoro-5-methylphenyl]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-fluoro-5-methylphenyl]urea
• PubChem CID: 139296422
• Molecular Formula: C29H26F5N5O
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.21
• 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-fluoro-5-methylphenyl]urea
• SMILES: Cc1cc(NC(N)=O)c(F)cc1-c1c2c(nn1-c1c(C)cccc1C)CCN(c1ccc(C(F)(F)F)cc1F)C2
• InChI: InChI=1S/C29H26F5N5O/c1-15-5-4-6-16(2)26(15)39-27(19-13-21(30)24(11-17(19)3)36-28(35)40)20-14-38(10-9-23(20)37-39)25-8-7-18(12-22(25)31)29(32,33)34/h4-8,11-13H,9-10,14H2,1-3H3,(H3,35,36,40)
• InChIKey: QWOSRXCQQUBPRM-UHFFFAOYSA-N
• XLogP: 6.81
• 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	555.55
LogP ≤ 5	6.81
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-fluoro-5-methylphenyl]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-fluoro-5-methylphenyl]urea (CID 139296422) is [4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]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-fluoro-5-methylphenyl]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-fluoro-5-methylphenyl]urea is Cc1cc(NC(N)=O)c(F)cc1-c1c2c(nn1-c1c(C)cccc1C)CCN(c1ccc(C(F)(F)F)cc1F)C2.

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-fluoro-5-methylphenyl]urea?

The InChIKey is QWOSRXCQQUBPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F5N5O/c1-15-5-4-6-16(2)26(15)39-27(19-13-21(30)24(11-17(19)3)36-28(35)40)20-14-38(10-9-23(20)37-39)25-8-7-18(12-22(25)31)29(32,33)34/h4-8,11-13H,9-10,14H2,1-3H3,(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-fluoro-5-methylphenyl]urea?

[4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea has a molecular weight of 555.55 g/mol, XLogP of 6.81, 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-fluoro-5-methylphenyl]urea is sourced from PubChem (CID 139296422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).