[2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C29H26F5N5O2 — CID 139296852

IUPAC[2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCC(C)(c1ccccc1)N1CCc2nn(-c3ccccc3OC(F)(F)F)c(-c3cc(F)c(NC(N)=O)cc3F)c2C1
InChIInChI=1S/C29H26F5N5O2/c1-28(2,17-8-4-3-5-9-17)38-13-12-22-19(16-38)26(18-14-21(31)23(15-20(18)30)36-27(35)40)39(37-22)24-10-6-7-11-25(24)41-29(32,33)34/h3-11,14-15H,12-13,16H2,1-2H3,(H3,35,36,40)
InChIKeyJQSDUYMXWYQCMC-UHFFFAOYSA-N
MW571.55 g/mol
LogP6.50
Rot. Bonds6

About [2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296852) has the molecular formula C29H26F5N5O2 and a molecular weight of 571.55 g/mol. Its IUPAC name is [2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296852
Molecular FormulaC29H26F5N5O2
Molecular Weight571.55 g/mol
Exact Mass571.20
IUPAC Name[2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCC(C)(c1ccccc1)N1CCc2nn(-c3ccccc3OC(F)(F)F)c(-c3cc(F)c(NC(N)=O)cc3F)c2C1
InChIInChI=1S/C29H26F5N5O2/c1-28(2,17-8-4-3-5-9-17)38-13-12-22-19(16-38)26(18-14-21(31)23(15-20(18)30)36-27(35)40)39(37-22)24-10-6-7-11-25(24)41-29(32,33)34/h3-11,14-15H,12-13,16H2,1-2H3,(H3,35,36,40)
InChIKeyJQSDUYMXWYQCMC-UHFFFAOYSA-N
XLogP6.50
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Cyclohexylphenyl)-3-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea
CID 24743975
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24958669
1-[2-[5-Methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24959031
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
CID 24960131
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24960132
1-[2-[5-Methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24960493
3-[(4-Fluorophenoxy)methyl]-1-methyl-N-[3-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine-5-carboxamide
CID 53018434
[4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
CID 138698506
[2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 138698570
[4-[2-(2,6-diethylphenyl)-5-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296257
[2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296269
[2,5-difluoro-4-[2-[2-fluoro-6-(2-methylpropoxy)phenyl]-5-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296289

Frequently Asked Questions

What is the IUPAC name of [2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296852) is [2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is CC(C)(c1ccccc1)N1CCc2nn(-c3ccccc3OC(F)(F)F)c(-c3cc(F)c(NC(N)=O)cc3F)c2C1.
What is the InChIKey of [2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is JQSDUYMXWYQCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F5N5O2/c1-28(2,17-8-4-3-5-9-17)38-13-12-22-19(16-38)26(18-14-21(31)23(15-20(18)30)36-27(35)40)39(37-22)24-10-6-7-11-25(24)41-29(32,33)34/h3-11,14-15H,12-13,16H2,1-2H3,(H3,35,36,40).
What are the key properties of [2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 571.55 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).