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

C33H37F2N5O2 — CID 139296294

About [4-[2-(2,6-diethylphenyl)-5-[2-(3-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[2-(2,6-diethylphenyl)-5-[2-(3-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296294) 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-(3-methoxyphenyl)propan-2-yl]-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-(3-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 139296294
• Molecular Formula: C33H37F2N5O2
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.29
• IUPAC Name: [4-[2-(2,6-diethylphenyl)-5-[2-(3-methoxyphenyl)propan-2-yl]-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(C)(C)c1cccc(OC)c1)CC2
• InChI: InChI=1S/C33H37F2N5O2/c1-6-20-10-8-11-21(7-2)30(20)40-31(24-17-27(35)29(18-26(24)34)37-32(36)41)25-19-39(15-14-28(25)38-40)33(3,4)22-12-9-13-23(16-22)42-5/h8-13,16-18H,6-7,14-15,19H2,1-5H3,(H3,36,37,41)
• InChIKey: FUCFKKGHZHCBNC-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• 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	6.73
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-(3-methoxyphenyl)propan-2-yl]-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-(3-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296294) is [4-[2-(2,6-diethylphenyl)-5-[2-(3-methoxyphenyl)propan-2-yl]-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-(3-methoxyphenyl)propan-2-yl]-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-(3-methoxyphenyl)propan-2-yl]-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(C)(C)c1cccc(OC)c1)CC2.

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

The InChIKey is FUCFKKGHZHCBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N5O2/c1-6-20-10-8-11-21(7-2)30(20)40-31(24-17-27(35)29(18-26(24)34)37-32(36)41)25-19-39(15-14-28(25)38-40)33(3,4)22-12-9-13-23(16-22)42-5/h8-13,16-18H,6-7,14-15,19H2,1-5H3,(H3,36,37,41).

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

[4-[2-(2,6-diethylphenyl)-5-[2-(3-methoxyphenyl)propan-2-yl]-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 6.73, 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-(3-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).