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

C33H34F5N5O — CID 139296448

IUPAC[4-[2-(2,6-diethylphenyl)-5-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-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(C(C)(C)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C33H34F5N5O/c1-5-19-9-7-10-20(6-2)29(19)43-30(23-16-26(35)28(17-25(23)34)40-31(39)44)24-18-42(14-13-27(24)41-43)32(3,4)21-11-8-12-22(15-21)33(36,37)38/h7-12,15-17H,5-6,13-14,18H2,1-4H3,(H3,39,40,44)
InChIKeyYORVIQGRAVWKLH-UHFFFAOYSA-N
MW611.66 g/mol
LogP7.75
Rot. Bonds7

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

[4-[2-(2,6-diethylphenyl)-5-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296448) has the molecular formula C33H34F5N5O and a molecular weight of 611.66 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-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-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296448
Molecular FormulaC33H34F5N5O
Molecular Weight611.66 g/mol
Exact Mass611.27
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-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(C(C)(C)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C33H34F5N5O/c1-5-19-9-7-10-20(6-2)29(19)43-30(23-16-26(35)28(17-25(23)34)40-31(39)44)24-18-42(14-13-27(24)41-43)32(3,4)21-11-8-12-22(15-21)33(36,37)38/h7-12,15-17H,5-6,13-14,18H2,1-4H3,(H3,39,40,44)
InChIKeyYORVIQGRAVWKLH-UHFFFAOYSA-N
XLogP7.75
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[2-(2,6-diethylphenyl)-5-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-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-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-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-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296448) is [4-[2-(2,6-diethylphenyl)-5-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-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-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-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-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-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(C(C)(C)c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is YORVIQGRAVWKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F5N5O/c1-5-19-9-7-10-20(6-2)29(19)43-30(23-16-26(35)28(17-25(23)34)40-31(39)44)24-18-42(14-13-27(24)41-43)32(3,4)21-11-8-12-22(15-21)33(36,37)38/h7-12,15-17H,5-6,13-14,18H2,1-4H3,(H3,39,40,44).
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[2-(2,6-diethylphenyl)-5-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 611.66 g/mol, XLogP of 7.75, 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-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).