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

C26H24F3N5O3 — CID 86300016

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

N-[5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 86300016) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is N-[5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 86300016
• Molecular Formula: C26H24F3N5O3
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.18
• IUPAC Name: N-[5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1OC(F)(F)F
• InChI: InChI=1S/C26H24F3N5O3/c1-2-22(35)33-20-11-15(4-5-21(20)37-26(27,28)29)18-10-16(6-9-31-18)19-12-17-23(34-19)25(14-32-24(17)36)7-3-8-30-13-25/h2,4-6,9-12,30,34H,1,3,7-8,13-14H2,(H,32,36)(H,33,35)
• InChIKey: PQDCPWOIWGKLCR-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 108.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide (CID 86300016) is N-[5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1OC(F)(F)F.

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

The InChIKey is PQDCPWOIWGKLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-2-22(35)33-20-11-15(4-5-21(20)37-26(27,28)29)18-10-16(6-9-31-18)19-12-17-23(34-19)25(14-32-24(17)36)7-3-8-30-13-25/h2,4-6,9-12,30,34H,1,3,7-8,13-14H2,(H,32,36)(H,33,35).

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

N-[5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 511.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 86300016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).