[4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C34H38F3N5O — CID 139296345

IUPAC[4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(c1ccccc1C(F)(F)F)C(C)C)CC2
InChIInChI=1S/C34H38F3N5O/c1-5-22-10-9-11-23(6-2)31(22)42-32(24-14-16-25(17-15-24)39-33(38)43)27-20-41(19-18-29(27)40-42)30(21(3)4)26-12-7-8-13-28(26)34(35,36)37/h7-17,21,30H,5-6,18-20H2,1-4H3,(H3,38,39,43)
InChIKeyFXGKKIJFKQPZJX-UHFFFAOYSA-N
MW589.71 g/mol
LogP7.93
Rot. Bonds8

About [4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296345) has the molecular formula C34H38F3N5O and a molecular weight of 589.71 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296345
Molecular FormulaC34H38F3N5O
Molecular Weight589.71 g/mol
Exact Mass589.30
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(c1ccccc1C(F)(F)F)C(C)C)CC2
InChIInChI=1S/C34H38F3N5O/c1-5-22-10-9-11-23(6-2)31(22)42-32(24-14-16-25(17-15-24)39-33(38)43)27-20-41(19-18-29(27)40-42)30(21(3)4)26-12-7-8-13-28(26)34(35,36)37/h7-17,21,30H,5-6,18-20H2,1-4H3,(H3,38,39,43)
InChIKeyFXGKKIJFKQPZJX-UHFFFAOYSA-N
XLogP7.93
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.71
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-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-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296345) is [4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-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-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-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(C(c1ccccc1C(F)(F)F)C(C)C)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is FXGKKIJFKQPZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N5O/c1-5-22-10-9-11-23(6-2)31(22)42-32(24-14-16-25(17-15-24)39-33(38)43)27-20-41(19-18-29(27)40-42)30(21(3)4)26-12-7-8-13-28(26)34(35,36)37/h7-17,21,30H,5-6,18-20H2,1-4H3,(H3,38,39,43).
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[4-[2-(2,6-diethylphenyl)-5-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 589.71 g/mol, XLogP of 7.93, 8 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-[2-methyl-1-[2-(trifluoromethyl)phenyl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).