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

C29H33F6N5O2 — CID 139296567

IUPAC[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(CC(C)(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C29H33F6N5O2/c1-17(2)15-42-23-7-5-6-18(3)24(23)40-25(19-8-10-20(11-9-19)37-26(36)41)21-14-39(13-12-22(21)38-40)16-27(4,28(30,31)32)29(33,34)35/h5-11,17H,12-16H2,1-4H3,(H3,36,37,41)
InChIKeyXRUOSHSJYNCGGN-UHFFFAOYSA-N
MW597.60 g/mol
LogP6.86
Rot. Bonds8

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

[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296567) has the molecular formula C29H33F6N5O2 and a molecular weight of 597.60 g/mol. Its IUPAC name is [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296567
Molecular FormulaC29H33F6N5O2
Molecular Weight597.60 g/mol
Exact Mass597.25
IUPAC Name[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(CC(C)(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C29H33F6N5O2/c1-17(2)15-42-23-7-5-6-18(3)24(23)40-25(19-8-10-20(11-9-19)37-26(36)41)21-14-39(13-12-22(21)38-40)16-27(4,28(30,31)32)29(33,34)35/h5-11,17H,12-16H2,1-4H3,(H3,36,37,41)
InChIKeyXRUOSHSJYNCGGN-UHFFFAOYSA-N
XLogP6.86
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.60
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-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-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
[2-fluoro-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]-5-methylphenyl]urea
CID 139296245
[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
[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296264
[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296265

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296567) is [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(CC(C)(C(F)(F)F)C(F)(F)F)CC2.
What is the InChIKey of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is XRUOSHSJYNCGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6N5O2/c1-17(2)15-42-23-7-5-6-18(3)24(23)40-25(19-8-10-20(11-9-19)37-26(36)41)21-14-39(13-12-22(21)38-40)16-27(4,28(30,31)32)29(33,34)35/h5-11,17H,12-16H2,1-4H3,(H3,36,37,41).
What are the key properties of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 597.60 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).