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

C28H31F6N5O2 — CID 139296760

IUPAC[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-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(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C28H31F6N5O2/c1-16(2)15-41-22-6-4-5-17(3)24(22)39-25(18-7-9-19(10-8-18)36-26(35)40)20-13-38(12-11-21(20)37-39)14-23(27(29,30)31)28(32,33)34/h4-10,16,23H,11-15H2,1-3H3,(H3,35,36,40)
InChIKeyVEKQYMMCGCZVMY-UHFFFAOYSA-N
MW583.58 g/mol
LogP6.47
Rot. Bonds8

About [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-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-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296760) has the molecular formula C28H31F6N5O2 and a molecular weight of 583.58 g/mol. Its IUPAC name is [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-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-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296760
Molecular FormulaC28H31F6N5O2
Molecular Weight583.58 g/mol
Exact Mass583.24
IUPAC Name[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-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(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C28H31F6N5O2/c1-16(2)15-41-22-6-4-5-17(3)24(22)39-25(18-7-9-19(10-8-18)36-26(35)40)20-13-38(12-11-21(20)37-39)14-23(27(29,30)31)28(32,33)34/h4-10,16,23H,11-15H2,1-3H3,(H3,35,36,40)
InChIKeyVEKQYMMCGCZVMY-UHFFFAOYSA-N
XLogP6.47
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-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-(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-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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-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-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296760) is [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-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-(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-(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(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-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is VEKQYMMCGCZVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N5O2/c1-16(2)15-41-22-6-4-5-17(3)24(22)39-25(18-7-9-19(10-8-18)36-26(35)40)20-13-38(12-11-21(20)37-39)14-23(27(29,30)31)28(32,33)34/h4-10,16,23H,11-15H2,1-3H3,(H3,35,36,40).
What are the key properties of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-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-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 583.58 g/mol, XLogP of 6.47, 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-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).