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

C25H24FN5O2 — CID 86301993

About N-[2-fluoro-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-[2-fluoro-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide (PubChem CID 86301993) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[2-fluoro-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide
• PubChem CID: 86301993
• Molecular Formula: C25H24FN5O2
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.19
• IUPAC Name: N-[2-fluoro-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1F
• InChI: InChI=1S/C25H24FN5O2/c1-2-22(32)30-21-11-15(4-5-18(21)26)19-10-16(6-9-28-19)20-12-17-23(31-20)25(14-29-24(17)33)7-3-8-27-13-25/h2,4-6,9-12,27,31H,1,3,7-8,13-14H2,(H,29,33)(H,30,32)
• InChIKey: NWJVNRHQPGGOTB-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-fluoro-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide (CID 86301993) is N-[2-fluoro-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-fluoro-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1F.

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

The InChIKey is NWJVNRHQPGGOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-2-22(32)30-21-11-15(4-5-18(21)26)19-10-16(6-9-28-19)20-12-17-23(31-20)25(14-29-24(17)33)7-3-8-27-13-25/h2,4-6,9-12,27,31H,1,3,7-8,13-14H2,(H,29,33)(H,30,32).

What are the key properties of N-[2-fluoro-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-[2-fluoro-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide has a molecular weight of 445.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86301993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).