3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid

C30H32F6N6O5 — CID 87940974

IUPAC3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCN(CC)CC(=O)N(C)c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31F3N6O3.C2HF3O2/c1-4-14-35(5-2)17-23(38)34(3)19-9-11-20(12-10-19)36-15-13-22-24(27(36)40)37(33-25(22)28(29,30)31)21-8-6-7-18(16-21)26(32)39;3-2(4,5)1(6)7/h6-12,16H,4-5,13-15,17H2,1-3H3,(H2,32,39);(H,6,7)
InChIKeyIKWQXEXBOXREQT-UHFFFAOYSA-N
MW670.61 g/mol
LogP4.52
Rot. Bonds9

About 3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid

3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87940974) has the molecular formula C30H32F6N6O5 and a molecular weight of 670.61 g/mol. Its IUPAC name is 3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID87940974
Molecular FormulaC30H32F6N6O5
Molecular Weight670.61 g/mol
Exact Mass670.23
IUPAC Name3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCN(CC)CC(=O)N(C)c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31F3N6O3.C2HF3O2/c1-4-14-35(5-2)17-23(38)34(3)19-9-11-20(12-10-19)36-15-13-22-24(27(36)40)37(33-25(22)28(29,30)31)21-8-6-7-18(16-21)26(32)39;3-2(4,5)1(6)7/h6-12,16H,4-5,13-15,17H2,1-3H3,(H2,32,39);(H,6,7)
InChIKeyIKWQXEXBOXREQT-UHFFFAOYSA-N
XLogP4.52
TPSA142.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.61
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid (CID 87940974) is 3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid is CCCN(CC)CC(=O)N(C)c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is IKWQXEXBOXREQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O3.C2HF3O2/c1-4-14-35(5-2)17-23(38)34(3)19-9-11-20(12-10-19)36-15-13-22-24(27(36)40)37(33-25(22)28(29,30)31)21-8-6-7-18(16-21)26(32)39;3-2(4,5)1(6)7/h6-12,16H,4-5,13-15,17H2,1-3H3,(H2,32,39);(H,6,7).
What are the key properties of 3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid?
3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 670.61 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[2-[ethyl(propyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87940974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).