3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

C27H27F3N6O4 — CID 10128895

About 3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 10128895) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is 3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
• PubChem CID: 10128895
• Molecular Formula: C27H27F3N6O4
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.20
• IUPAC Name: 3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
• SMILES: CN(C(=O)CN1CCC(O)C1)c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
• InChI: InChI=1S/C27H27F3N6O4/c1-33(22(38)15-34-11-9-20(37)14-34)17-5-7-18(8-6-17)35-12-10-21-23(26(35)40)36(32-24(21)27(28,29)30)19-4-2-3-16(13-19)25(31)39/h2-8,13,20,37H,9-12,14-15H2,1H3,(H2,31,39)
• InChIKey: HMTAAQPENWHISL-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

The IUPAC name of 3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 10128895) is 3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

What is the SMILES notation for 3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

The canonical SMILES for 3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is CN(C(=O)CN1CCC(O)C1)c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1.

What is the InChIKey of 3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

The InChIKey is HMTAAQPENWHISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-33(22(38)15-34-11-9-20(37)14-34)17-5-7-18(8-6-17)35-12-10-21-23(26(35)40)36(32-24(21)27(28,29)30)19-4-2-3-16(13-19)25(31)39/h2-8,13,20,37H,9-12,14-15H2,1H3,(H2,31,39).

What are the key properties of 3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 556.55 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 10128895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).