N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide

C56H59F3N12O4 — CID 144714987

About N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide

N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 144714987) has the molecular formula C56H59F3N12O4 and a molecular weight of 1021.16 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 144714987
• Molecular Formula: C56H59F3N12O4
• Molecular Weight: 1021.16 g/mol
• Exact Mass: 1020.47
• IUPAC Name: N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)cc(C(F)(F)F)c1.C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C30H35N7O2.C26H24F3N5O2/c1-3-27(38)34-25-16-20(5-6-26(25)37-13-11-36(2)12-14-37)23-15-21(7-10-32-23)24-17-22-28(35-24)30(19-33-29(22)39)8-4-9-31-18-30;1-2-22(35)33-18-9-16(8-17(11-18)26(27,28)29)20-10-15(4-7-31-20)21-12-19-23(34-21)25(14-32-24(19)36)5-3-6-30-13-25/h3,5-7,10,15-17,31,35H,1,4,8-9,11-14,18-19H2,2H3,(H,33,39)(H,34,38);2,4,7-12,30,34H,1,3,5-6,13-14H2,(H,32,36)(H,33,35)
• InChIKey: ZHXQWKNULWSSIZ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 204.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.16
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 144714987) is N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)cc(C(F)(F)F)c1.C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1N1CCN(C)CC1.

What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is ZHXQWKNULWSSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2.C26H24F3N5O2/c1-3-27(38)34-25-16-20(5-6-26(25)37-13-11-36(2)12-14-37)23-15-21(7-10-32-23)24-17-22-28(35-24)30(19-33-29(22)39)8-4-9-31-18-30;1-2-22(35)33-18-9-16(8-17(11-18)26(27,28)29)20-10-15(4-7-31-20)21-12-19-23(34-21)25(14-32-24(19)36)5-3-6-30-13-25/h3,5-7,10,15-17,31,35H,1,4,8-9,11-14,18-19H2,2H3,(H,33,39)(H,34,38);2,4,7-12,30,34H,1,3,5-6,13-14H2,(H,32,36)(H,33,35).

What are the key properties of N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 1021.16 g/mol, XLogP of 7.24, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide;N-[3-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 144714987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).