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

C29H36F3N5O2 — CID 139296904

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

[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296904) has the molecular formula C29H36F3N5O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-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-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 139296904
• Molecular Formula: C29H36F3N5O2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.28
• IUPAC Name: [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-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(CC(C)(C)C(F)(F)F)CC2
• InChI: InChI=1S/C29H36F3N5O2/c1-18(2)16-39-24-8-6-7-19(3)25(24)37-26(20-9-11-21(12-10-20)34-27(33)38)22-15-36(14-13-23(22)35-37)17-28(4,5)29(30,31)32/h6-12,18H,13-17H2,1-5H3,(H3,33,34,38)
• InChIKey: CBLMVICDXXYVNN-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	6.32
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-(3,3,3-trifluoro-2,2-dimethylpropyl)-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-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296904) is [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-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-(3,3,3-trifluoro-2,2-dimethylpropyl)-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-(3,3,3-trifluoro-2,2-dimethylpropyl)-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(CC(C)(C)C(F)(F)F)CC2.

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

The InChIKey is CBLMVICDXXYVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O2/c1-18(2)16-39-24-8-6-7-19(3)25(24)37-26(20-9-11-21(12-10-20)34-27(33)38)22-15-36(14-13-23(22)35-37)17-28(4,5)29(30,31)32/h6-12,18H,13-17H2,1-5H3,(H3,33,34,38).

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

[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 543.63 g/mol, XLogP of 6.32, 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-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).