[4-[2-(2,6-diethylphenyl)-5-(2-hydroxy-2-methyl-1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C33H37F2N5O2 — CID 138698524

About [4-[2-(2,6-diethylphenyl)-5-(2-hydroxy-2-methyl-1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[2-(2,6-diethylphenyl)-5-(2-hydroxy-2-methyl-1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 138698524) has the molecular formula C33H37F2N5O2 and a molecular weight of 573.69 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-(2-hydroxy-2-methyl-1-phenylpropyl)-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-hydroxy-2-methyl-1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 138698524
• Molecular Formula: C33H37F2N5O2
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.29
• IUPAC Name: [4-[2-(2,6-diethylphenyl)-5-(2-hydroxy-2-methyl-1-phenylpropyl)-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(C(c1ccccc1)C(C)(C)O)CC2
• InChI: InChI=1S/C33H37F2N5O2/c1-5-20-13-10-14-21(6-2)29(20)40-30(23-17-26(35)28(18-25(23)34)37-32(36)41)24-19-39(16-15-27(24)38-40)31(33(3,4)42)22-11-8-7-9-12-22/h7-14,17-18,31,42H,5-6,15-16,19H2,1-4H3,(H3,36,37,41)
• InChIKey: MNHYPNSQVAVTDG-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 96.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diethylphenyl)-5-(2-hydroxy-2-methyl-1-phenylpropyl)-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-hydroxy-2-methyl-1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 138698524) is [4-[2-(2,6-diethylphenyl)-5-(2-hydroxy-2-methyl-1-phenylpropyl)-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-hydroxy-2-methyl-1-phenylpropyl)-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-hydroxy-2-methyl-1-phenylpropyl)-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(C(c1ccccc1)C(C)(C)O)CC2.

What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-(2-hydroxy-2-methyl-1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

The InChIKey is MNHYPNSQVAVTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N5O2/c1-5-20-13-10-14-21(6-2)29(20)40-30(23-17-26(35)28(18-25(23)34)37-32(36)41)24-19-39(16-15-27(24)38-40)31(33(3,4)42)22-11-8-7-9-12-22/h7-14,17-18,31,42H,5-6,15-16,19H2,1-4H3,(H3,36,37,41).

What are the key properties of [4-[2-(2,6-diethylphenyl)-5-(2-hydroxy-2-methyl-1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

[4-[2-(2,6-diethylphenyl)-5-(2-hydroxy-2-methyl-1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 573.69 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,6-diethylphenyl)-5-(2-hydroxy-2-methyl-1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 138698524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).