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

C29H28F4N6O — CID 139296324

IUPAC[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(c1ncc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C29H28F4N6O/c1-3-17-6-5-7-18(4-2)25(17)39-26(19-8-10-21(11-9-19)36-28(34)40)22-16-38(13-12-24(22)37-39)27-23(30)14-20(15-35-27)29(31,32)33/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H3,34,36,40)
InChIKeyGCGMYIJMPNPJMI-UHFFFAOYSA-N
MW552.58 g/mol
LogP6.27
Rot. Bonds6

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

[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296324) has the molecular formula C29H28F4N6O and a molecular weight of 552.58 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296324
Molecular FormulaC29H28F4N6O
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(c1ncc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C29H28F4N6O/c1-3-17-6-5-7-18(4-2)25(17)39-26(19-8-10-21(11-9-19)36-28(34)40)22-16-38(13-12-24(22)37-39)27-23(30)14-20(15-35-27)29(31,32)33/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H3,34,36,40)
InChIKeyGCGMYIJMPNPJMI-UHFFFAOYSA-N
XLogP6.27
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296324) is [4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(c1ncc(C(F)(F)F)cc1F)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is GCGMYIJMPNPJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O/c1-3-17-6-5-7-18(4-2)25(17)39-26(19-8-10-21(11-9-19)36-28(34)40)22-16-38(13-12-24(22)37-39)27-23(30)14-20(15-35-27)29(31,32)33/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H3,34,36,40).
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 552.58 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).