4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide

C56H57F3N12O6 — CID 123268220

About 4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide

4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide (PubChem CID 123268220) has the molecular formula C56H57F3N12O6 and a molecular weight of 1051.14 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide
• PubChem CID: 123268220
• Molecular Formula: C56H57F3N12O6
• Molecular Weight: 1051.14 g/mol
• Exact Mass: 1050.45
• IUPAC Name: 4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide
• SMILES: C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)C(C=CC(=O)Nc3cc(C(=O)Nc5cc(-c6cc7c([nH]6)C6(CCCNC6)CNC7=O)ccn5)ccc3OCCN(C)C)NC4=O)ccn2)ccc1C(F)(F)F
• InChI: InChI=1S/C56H57F3N12O6/c1-4-47(72)65-42-24-32(7-9-38(42)56(57,58)59)39-23-33(13-19-62-39)40-28-37-50(68-40)55(16-6-18-61-31-55)45(69-53(37)76)11-12-48(73)66-43-25-35(8-10-44(43)77-22-21-71(2)3)51(74)70-46-26-34(14-20-63-46)41-27-36-49(67-41)54(30-64-52(36)75)15-5-17-60-29-54/h4,7-14,19-20,23-28,45,60-61,67-68H,1,5-6,15-18,21-22,29-31H2,2-3H3,(H,64,75)(H,65,72)(H,66,73)(H,69,76)(H,63,70,74)
• InChIKey: NZOSKVNCQKHGHX-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 239.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1051.14
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide (CID 123268220) is 4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide is C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)C(C=CC(=O)Nc3cc(C(=O)Nc5cc(-c6cc7c([nH]6)C6(CCCNC6)CNC7=O)ccn5)ccc3OCCN(C)C)NC4=O)ccn2)ccc1C(F)(F)F.

What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide?

The InChIKey is NZOSKVNCQKHGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57F3N12O6/c1-4-47(72)65-42-24-32(7-9-38(42)56(57,58)59)39-23-33(13-19-62-39)40-28-37-50(68-40)55(16-6-18-61-31-55)45(69-53(37)76)11-12-48(73)66-43-25-35(8-10-44(43)77-22-21-71(2)3)51(74)70-46-26-34(14-20-63-46)41-27-36-49(67-41)54(30-64-52(36)75)15-5-17-60-29-54/h4,7-14,19-20,23-28,45,60-61,67-68H,1,5-6,15-18,21-22,29-31H2,2-3H3,(H,64,75)(H,65,72)(H,66,73)(H,69,76)(H,63,70,74).

What are the key properties of 4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide?

4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide has a molecular weight of 1051.14 g/mol, XLogP of 6.76, 14 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)ethoxy]-3-[3-[4-oxo-2-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-6-yl]prop-2-enoylamino]-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 123268220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).