[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea

C29H27F3N6O2 — CID 23646177

IUPAC[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea
SMILESCN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(NC(N)=O)c4)c3C2=O)cc1
InChIInChI=1S/C29H27F3N6O2/c1-36(2)17-19-6-3-4-9-23(19)18-10-12-21(13-11-18)37-15-14-24-25(27(37)39)38(35-26(24)29(30,31)32)22-8-5-7-20(16-22)34-28(33)40/h3-13,16H,14-15,17H2,1-2H3,(H3,33,34,40)
InChIKeySAJQZUNUQXWXKF-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.31
Rot. Bonds6

About [3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea

[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea (PubChem CID 23646177) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is [3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea.

Molecular Properties

Compound Name[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea
PubChem CID23646177
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea
SMILESCN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(NC(N)=O)c4)c3C2=O)cc1
InChIInChI=1S/C29H27F3N6O2/c1-36(2)17-19-6-3-4-9-23(19)18-10-12-21(13-11-18)37-15-14-24-25(27(37)39)38(35-26(24)29(30,31)32)22-8-5-7-20(16-22)34-28(33)40/h3-13,16H,14-15,17H2,1-2H3,(H3,33,34,40)
InChIKeySAJQZUNUQXWXKF-UHFFFAOYSA-N
XLogP5.31
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea?
The IUPAC name of [3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea (CID 23646177) is [3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea.
What is the SMILES notation for [3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea?
The canonical SMILES for [3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea is CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(NC(N)=O)c4)c3C2=O)cc1.
What is the InChIKey of [3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea?
The InChIKey is SAJQZUNUQXWXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-36(2)17-19-6-3-4-9-23(19)18-10-12-21(13-11-18)37-15-14-24-25(27(37)39)38(35-26(24)29(30,31)32)22-8-5-7-20(16-22)34-28(33)40/h3-13,16H,14-15,17H2,1-2H3,(H3,33,34,40).
What are the key properties of [3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea?
[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea has a molecular weight of 548.57 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]urea is sourced from PubChem (CID 23646177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).