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

C31H32F3N5O2 — CID 139296326

About [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296326) has the molecular formula C31H32F3N5O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 139296326
• Molecular Formula: C31H32F3N5O2
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.25
• IUPAC Name: [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• SMILES: Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(Cc1c(F)cc(F)cc1F)CC2
• InChI: InChI=1S/C31H32F3N5O2/c1-18(2)17-41-28-6-4-5-19(3)29(28)39-30(20-7-9-22(10-8-20)36-31(35)40)24-16-38(12-11-27(24)37-39)15-23-25(33)13-21(32)14-26(23)34/h4-10,13-14,18H,11-12,15-17H2,1-3H3,(H3,35,36,40)
• InChIKey: ZMGGFIQMHGYAHI-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The IUPAC name of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296326) is [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

What is the SMILES notation for [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The canonical SMILES for [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(Cc1c(F)cc(F)cc1F)CC2.

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

The InChIKey is ZMGGFIQMHGYAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O2/c1-18(2)17-41-28-6-4-5-19(3)29(28)39-30(20-7-9-22(10-8-20)36-31(35)40)24-16-38(12-11-27(24)37-39)15-23-25(33)13-21(32)14-26(23)34/h4-10,13-14,18H,11-12,15-17H2,1-3H3,(H3,35,36,40).

What are the key properties of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 563.62 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).