[4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C31H31F2N5O2 — CID 159550286

IUPAC[4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCC(=O)CC(c1ccccc1)N1CCc2nn(-c3c(C)cccc3C)c(-c3cc(F)c(NC(N)=O)cc3F)c2C1
InChIInChI=1S/C31H31F2N5O2/c1-18-8-7-9-19(2)29(18)38-30(22-15-25(33)27(16-24(22)32)35-31(34)40)23-17-37(13-12-26(23)36-38)28(14-20(3)39)21-10-5-4-6-11-21/h4-11,15-16,28H,12-14,17H2,1-3H3,(H3,34,35,40)
InChIKeyMFHMIQHNWVIRIE-UHFFFAOYSA-N
MW543.62 g/mol
LogP6.00
Rot. Bonds7

About [4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 159550286) has the molecular formula C31H31F2N5O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID159550286
Molecular FormulaC31H31F2N5O2
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Name[4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCC(=O)CC(c1ccccc1)N1CCc2nn(-c3c(C)cccc3C)c(-c3cc(F)c(NC(N)=O)cc3F)c2C1
InChIInChI=1S/C31H31F2N5O2/c1-18-8-7-9-19(2)29(18)38-30(22-15-25(33)27(16-24(22)32)35-31(34)40)23-17-37(13-12-26(23)36-38)28(14-20(3)39)21-10-5-4-6-11-21/h4-11,15-16,28H,12-14,17H2,1-3H3,(H3,34,35,40)
InChIKeyMFHMIQHNWVIRIE-UHFFFAOYSA-N
XLogP6.00
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[5-(3-chloro-5-propan-2-yl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296261
[4-[5-tert-butyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296313
[2,5-difluoro-4-[5-(5-fluoropyrimidin-2-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296273
4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline
CID 156674398
[4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296859
[4-[5-[(4-tert-butylphenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296505
[4-[5-[(2,4-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296838
tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 138698575
[4-[2-(2,6-diethylphenyl)-5-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296240
[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-difluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296530
[4-[2-(2,6-diethylphenyl)-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
CID 158855655
[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-fluoro-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296529

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 159550286) is [4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-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-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is CC(=O)CC(c1ccccc1)N1CCc2nn(-c3c(C)cccc3C)c(-c3cc(F)c(NC(N)=O)cc3F)c2C1.
What is the InChIKey of [4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is MFHMIQHNWVIRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O2/c1-18-8-7-9-19(2)29(18)38-30(22-15-25(33)27(16-24(22)32)35-31(34)40)23-17-37(13-12-26(23)36-38)28(14-20(3)39)21-10-5-4-6-11-21/h4-11,15-16,28H,12-14,17H2,1-3H3,(H3,34,35,40).
What are the key properties of [4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 543.62 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 159550286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).