[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C32H32F5N5O2 — CID 139296306

IUPAC[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(c1ccccc1)C(F)(F)F)CC2
InChIInChI=1S/C32H32F5N5O2/c1-18(2)17-44-27-11-7-8-19(3)28(27)42-29(21-14-24(34)26(15-23(21)33)39-31(38)43)22-16-41(13-12-25(22)40-42)30(32(35,36)37)20-9-5-4-6-10-20/h4-11,14-15,18,30H,12-13,16-17H2,1-3H3,(H3,38,39,43)
InChIKeyAPDHRTUSXPKSMZ-UHFFFAOYSA-N
MW613.63 g/mol
LogP7.31
Rot. Bonds8

About [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296306) has the molecular formula C32H32F5N5O2 and a molecular weight of 613.63 g/mol. Its IUPAC name is [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296306
Molecular FormulaC32H32F5N5O2
Molecular Weight613.63 g/mol
Exact Mass613.25
IUPAC Name[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(c1ccccc1)C(F)(F)F)CC2
InChIInChI=1S/C32H32F5N5O2/c1-18(2)17-44-27-11-7-8-19(3)28(27)42-29(21-14-24(34)26(15-23(21)33)39-31(38)43)22-16-41(13-12-25(22)40-42)30(32(35,36)37)20-9-5-4-6-10-20/h4-11,14-15,18,30H,12-13,16-17H2,1-3H3,(H3,38,39,43)
InChIKeyAPDHRTUSXPKSMZ-UHFFFAOYSA-N
XLogP7.31
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.63
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-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 [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296306) is [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(c1ccccc1)C(F)(F)F)CC2.
What is the InChIKey of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is APDHRTUSXPKSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F5N5O2/c1-18(2)17-44-27-11-7-8-19(3)28(27)42-29(21-14-24(34)26(15-23(21)33)39-31(38)43)22-16-41(13-12-25(22)40-42)30(32(35,36)37)20-9-5-4-6-10-20/h4-11,14-15,18,30H,12-13,16-17H2,1-3H3,(H3,38,39,43).
What are the key properties of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 613.63 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2,2,2-trifluoro-1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).