[4-[2-(2,6-diethylphenyl)-5-[1-(2-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C31H32F3N5O — CID 139296296

IUPAC[4-[2-(2,6-diethylphenyl)-5-[1-(2-fluorophenyl)ethyl]-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)c1ccccc1F)CC2
InChIInChI=1S/C31H32F3N5O/c1-4-19-9-8-10-20(5-2)29(19)39-30(22-15-26(34)28(16-25(22)33)36-31(35)40)23-17-38(14-13-27(23)37-39)18(3)21-11-6-7-12-24(21)32/h6-12,15-16,18H,4-5,13-14,17H2,1-3H3,(H3,35,36,40)
InChIKeyKMZWDOZSBHLODD-UHFFFAOYSA-N
MW547.63 g/mol
LogP6.69
Rot. Bonds7

About [4-[2-(2,6-diethylphenyl)-5-[1-(2-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[2-(2,6-diethylphenyl)-5-[1-(2-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296296) has the molecular formula C31H32F3N5O and a molecular weight of 547.63 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[1-(2-fluorophenyl)ethyl]-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-[1-(2-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296296
Molecular FormulaC31H32F3N5O
Molecular Weight547.63 g/mol
Exact Mass547.26
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-[1-(2-fluorophenyl)ethyl]-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)c1ccccc1F)CC2
InChIInChI=1S/C31H32F3N5O/c1-4-19-9-8-10-20(5-2)29(19)39-30(22-15-26(34)28(16-25(22)33)36-31(35)40)23-17-38(14-13-27(23)37-39)18(3)21-11-6-7-12-24(21)32/h6-12,15-16,18H,4-5,13-14,17H2,1-3H3,(H3,35,36,40)
InChIKeyKMZWDOZSBHLODD-UHFFFAOYSA-N
XLogP6.69
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[2-(2,6-diethylphenyl)-5-[1-(2-fluorophenyl)ethyl]-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-[1-(2-fluorophenyl)ethyl]-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-[1-(2-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296296) is [4-[2-(2,6-diethylphenyl)-5-[1-(2-fluorophenyl)ethyl]-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-[1-(2-fluorophenyl)ethyl]-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-[1-(2-fluorophenyl)ethyl]-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)c1ccccc1F)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[1-(2-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is KMZWDOZSBHLODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O/c1-4-19-9-8-10-20(5-2)29(19)39-30(22-15-26(34)28(16-25(22)33)36-31(35)40)23-17-38(14-13-27(23)37-39)18(3)21-11-6-7-12-24(21)32/h6-12,15-16,18H,4-5,13-14,17H2,1-3H3,(H3,35,36,40).
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[1-(2-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[2-(2,6-diethylphenyl)-5-[1-(2-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 547.63 g/mol, XLogP of 6.69, 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-[1-(2-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).