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

C33H35F4N5O — CID 158855655

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1C)CN(Cc1ccc(C(F)(F)F)cc1C)CC2
InChIInChI=1S/C33H35F4N5O/c1-5-21-8-7-9-22(6-2)30(21)42-31(25-16-27(34)29(15-20(25)4)39-32(38)43)26-18-41(13-12-28(26)40-42)17-23-10-11-24(14-19(23)3)33(35,36)37/h7-11,14-16H,5-6,12-13,17-18H2,1-4H3,(H3,38,39,43)
InChIKeyJAAATBTZYKGKLI-UHFFFAOYSA-N
MW593.67 g/mol
LogP7.49
Rot. Bonds7

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

[4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea (PubChem CID 158855655) has the molecular formula C33H35F4N5O and a molecular weight of 593.67 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea.

Molecular Properties

Compound Name[4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
PubChem CID158855655
Molecular FormulaC33H35F4N5O
Molecular Weight593.67 g/mol
Exact Mass593.28
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1C)CN(Cc1ccc(C(F)(F)F)cc1C)CC2
InChIInChI=1S/C33H35F4N5O/c1-5-21-8-7-9-22(6-2)30(21)42-31(25-16-27(34)29(15-20(25)4)39-32(38)43)26-18-41(13-12-28(26)40-42)17-23-10-11-24(14-19(23)3)33(35,36)37/h7-11,14-16H,5-6,12-13,17-18H2,1-4H3,(H3,38,39,43)
InChIKeyJAAATBTZYKGKLI-UHFFFAOYSA-N
XLogP7.49
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?
The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea (CID 158855655) is [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea.
What is the SMILES notation for [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?
The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1C)CN(Cc1ccc(C(F)(F)F)cc1C)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?
The InChIKey is JAAATBTZYKGKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N5O/c1-5-21-8-7-9-22(6-2)30(21)42-31(25-16-27(34)29(15-20(25)4)39-32(38)43)26-18-41(13-12-28(26)40-42)17-23-10-11-24(14-19(23)3)33(35,36)37/h7-11,14-16H,5-6,12-13,17-18H2,1-4H3,(H3,38,39,43).
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?
[4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea has a molecular weight of 593.67 g/mol, XLogP of 7.49, 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-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea is sourced from PubChem (CID 158855655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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