[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

C30H28F5N5O2 — CID 139296269

IUPAC[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
SMILESCC(C)(c1ccccc1)N1CCc2nn(-c3ccccc3OCC(F)(F)F)c(-c3cc(F)c(NC(N)=O)cc3F)c2C1
InChIInChI=1S/C30H28F5N5O2/c1-29(2,18-8-4-3-5-9-18)39-13-12-23-20(16-39)27(19-14-22(32)24(15-21(19)31)37-28(36)41)40(38-23)25-10-6-7-11-26(25)42-17-30(33,34)35/h3-11,14-15H,12-13,16-17H2,1-2H3,(H3,36,37,41)
InChIKeyQHVJQLZTWMQMHQ-UHFFFAOYSA-N
MW585.58 g/mol
LogP6.54
Rot. Bonds7

About [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

[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 (PubChem CID 139296269) has the molecular formula C30H28F5N5O2 and a molecular weight of 585.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139296269
Molecular FormulaC30H28F5N5O2
Molecular Weight585.58 g/mol
Exact Mass585.22
IUPAC Name[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
SMILESCC(C)(c1ccccc1)N1CCc2nn(-c3ccccc3OCC(F)(F)F)c(-c3cc(F)c(NC(N)=O)cc3F)c2C1
InChIInChI=1S/C30H28F5N5O2/c1-29(2,18-8-4-3-5-9-18)39-13-12-23-20(16-39)27(19-14-22(32)24(15-21(19)31)37-28(36)41)40(38-23)25-10-6-7-11-26(25)42-17-30(33,34)35/h3-11,14-15H,12-13,16-17H2,1-2H3,(H3,36,37,41)
InChIKeyQHVJQLZTWMQMHQ-UHFFFAOYSA-N
XLogP6.54
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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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
1-[2-(5-methyl-2-o-tolyl-2H-pyrazol-3-yloxy)-phenyl]-3-(4-trifluoromethoxy-phenyl)-urea
CID 25099564
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
[2,5-difluoro-4-[5-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296246
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(c1ccccc1)N1CCc2nn(-c3ccccc3OCC(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-(2,2,2-trifluoroethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is QHVJQLZTWMQMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5N5O2/c1-29(2,18-8-4-3-5-9-18)39-13-12-23-20(16-39)27(19-14-22(32)24(15-21(19)31)37-28(36)41)40(38-23)25-10-6-7-11-26(25)42-17-30(33,34)35/h3-11,14-15H,12-13,16-17H2,1-2H3,(H3,36,37,41).
What are the key properties of [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?
[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 has a molecular weight of 585.58 g/mol, XLogP of 6.54, 7 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-(2,2,2-trifluoroethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).