[4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C33H33F6N5O — CID 139296373

IUPAC[4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(F)cc1C(F)(F)F)C(C)(C)C2
InChIInChI=1S/C33H33F6N5O/c1-5-18-8-7-9-19(6-2)29(18)44-30(22-13-26(36)27(14-25(22)35)41-31(40)45)23-17-43(32(3,4)15-28(23)42-44)16-20-10-11-21(34)12-24(20)33(37,38)39/h7-14H,5-6,15-17H2,1-4H3,(H3,40,41,45)
InChIKeyYQIZYPVWOYMWOM-UHFFFAOYSA-N
MW629.65 g/mol
LogP7.93
Rot. Bonds7

About [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296373) has the molecular formula C33H33F6N5O and a molecular weight of 629.65 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296373
Molecular FormulaC33H33F6N5O
Molecular Weight629.65 g/mol
Exact Mass629.26
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(F)cc1C(F)(F)F)C(C)(C)C2
InChIInChI=1S/C33H33F6N5O/c1-5-18-8-7-9-19(6-2)29(18)44-30(22-13-26(36)27(14-25(22)35)41-31(40)45)23-17-43(32(3,4)15-28(23)42-44)16-20-10-11-21(34)12-24(20)33(37,38)39/h7-14H,5-6,15-17H2,1-4H3,(H3,40,41,45)
InChIKeyYQIZYPVWOYMWOM-UHFFFAOYSA-N
XLogP7.93
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.65
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296373) is [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(F)cc1C(F)(F)F)C(C)(C)C2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is YQIZYPVWOYMWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F6N5O/c1-5-18-8-7-9-19(6-2)29(18)44-30(22-13-26(36)27(14-25(22)35)41-31(40)45)23-17-43(32(3,4)15-28(23)42-44)16-20-10-11-21(34)12-24(20)33(37,38)39/h7-14H,5-6,15-17H2,1-4H3,(H3,40,41,45).
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 629.65 g/mol, XLogP of 7.93, 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-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).