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

C28H34F3N5O — CID 139296881

IUPAC[4-[2-(2,6-diethylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(CC(C)(C)C(F)(F)F)CC2
InChIInChI=1S/C28H34F3N5O/c1-5-18-8-7-9-19(6-2)24(18)36-25(20-10-12-21(13-11-20)33-26(32)37)22-16-35(15-14-23(22)34-36)17-27(3,4)28(29,30)31/h7-13H,5-6,14-17H2,1-4H3,(H3,32,33,37)
InChIKeyMJZSSSKGHZOURG-UHFFFAOYSA-N
MW513.61 g/mol
LogP6.10
Rot. Bonds7

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

[4-[2-(2,6-diethylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296881) has the molecular formula C28H34F3N5O and a molecular weight of 513.61 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-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-(2,6-diethylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296881
Molecular FormulaC28H34F3N5O
Molecular Weight513.61 g/mol
Exact Mass513.27
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(CC(C)(C)C(F)(F)F)CC2
InChIInChI=1S/C28H34F3N5O/c1-5-18-8-7-9-19(6-2)24(18)36-25(20-10-12-21(13-11-20)33-26(32)37)22-16-35(15-14-23(22)34-36)17-27(3,4)28(29,30)31/h7-13H,5-6,14-17H2,1-4H3,(H3,32,33,37)
InChIKeyMJZSSSKGHZOURG-UHFFFAOYSA-N
XLogP6.10
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[2-(2,6-diethylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diethylphenyl)-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-(2,6-diethylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296881) is [4-[2-(2,6-diethylphenyl)-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-(2,6-diethylphenyl)-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-(2,6-diethylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(CC(C)(C)C(F)(F)F)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is MJZSSSKGHZOURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O/c1-5-18-8-7-9-19(6-2)24(18)36-25(20-10-12-21(13-11-20)33-26(32)37)22-16-35(15-14-23(22)34-36)17-27(3,4)28(29,30)31/h7-13H,5-6,14-17H2,1-4H3,(H3,32,33,37).
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[4-[2-(2,6-diethylphenyl)-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 513.61 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-diethylphenyl)-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 139296881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).