[4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C31H29F6N5O — CID 139296400

IUPAC[4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(F)cc1C(F)(F)F)CC2
InChIInChI=1S/C31H29F6N5O/c1-3-17-6-5-7-18(4-2)28(17)42-29(21-13-25(34)27(14-24(21)33)39-30(38)43)22-16-41(11-10-26(22)40-42)15-19-8-9-20(32)12-23(19)31(35,36)37/h5-9,12-14H,3-4,10-11,15-16H2,1-2H3,(H3,38,39,43)
InChIKeyALGSIEFSOYTLPA-UHFFFAOYSA-N
MW601.60 g/mol
LogP7.15
Rot. Bonds7

About [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296400) has the molecular formula C31H29F6N5O and a molecular weight of 601.60 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296400
Molecular FormulaC31H29F6N5O
Molecular Weight601.60 g/mol
Exact Mass601.23
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(F)cc1C(F)(F)F)CC2
InChIInChI=1S/C31H29F6N5O/c1-3-17-6-5-7-18(4-2)28(17)42-29(21-13-25(34)27(14-24(21)33)39-30(38)43)22-16-41(11-10-26(22)40-42)15-19-8-9-20(32)12-23(19)31(35,36)37/h5-9,12-14H,3-4,10-11,15-16H2,1-2H3,(H3,38,39,43)
InChIKeyALGSIEFSOYTLPA-UHFFFAOYSA-N
XLogP7.15
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.60
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296400) is [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(F)cc1C(F)(F)F)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is ALGSIEFSOYTLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N5O/c1-3-17-6-5-7-18(4-2)28(17)42-29(21-13-25(34)27(14-24(21)33)39-30(38)43)22-16-41(11-10-26(22)40-42)15-19-8-9-20(32)12-23(19)31(35,36)37/h5-9,12-14H,3-4,10-11,15-16H2,1-2H3,(H3,38,39,43).
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 601.60 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).