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

C28H35F2N5O — CID 138698532

IUPAC[4-[2-(2,6-diethylphenyl)-5-(2-methylbutan-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)CC)CC2
InChIInChI=1S/C28H35F2N5O/c1-6-17-10-9-11-18(7-2)25(17)35-26(19-14-22(30)24(15-21(19)29)32-27(31)36)20-16-34(28(4,5)8-3)13-12-23(20)33-35/h9-11,14-15H,6-8,12-13,16H2,1-5H3,(H3,31,32,36)
InChIKeyCTKUMOJQTHXAAP-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.98
Rot. Bonds7

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

[4-[2-(2,6-diethylphenyl)-5-(2-methylbutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 138698532) has the molecular formula C28H35F2N5O and a molecular weight of 495.62 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-(2-methylbutan-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-methylbutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID138698532
Molecular FormulaC28H35F2N5O
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-(2-methylbutan-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)CC)CC2
InChIInChI=1S/C28H35F2N5O/c1-6-17-10-9-11-18(7-2)25(17)35-26(19-14-22(30)24(15-21(19)29)32-27(31)36)20-16-34(28(4,5)8-3)13-12-23(20)33-35/h9-11,14-15H,6-8,12-13,16H2,1-5H3,(H3,31,32,36)
InChIKeyCTKUMOJQTHXAAP-UHFFFAOYSA-N
XLogP5.98
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[2-(2,6-diethylphenyl)-5-(2-methylbutan-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-methylbutan-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-methylbutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 138698532) is [4-[2-(2,6-diethylphenyl)-5-(2-methylbutan-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-methylbutan-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-methylbutan-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)CC)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-(2-methylbutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is CTKUMOJQTHXAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O/c1-6-17-10-9-11-18(7-2)25(17)35-26(19-14-22(30)24(15-21(19)29)32-27(31)36)20-16-34(28(4,5)8-3)13-12-23(20)33-35/h9-11,14-15H,6-8,12-13,16H2,1-5H3,(H3,31,32,36).
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-(2-methylbutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[2-(2,6-diethylphenyl)-5-(2-methylbutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 495.62 g/mol, XLogP of 5.98, 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-methylbutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 138698532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).