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

C27H25F3N6O4 — CID 86299871

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

N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide (PubChem CID 86299871) has the molecular formula C27H25F3N6O4 and a molecular weight of 554.53 g/mol. Its IUPAC name is N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide
• PubChem CID: 86299871
• Molecular Formula: C27H25F3N6O4
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.19
• IUPAC Name: N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide
• SMILES: C=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1OC(F)(F)F
• InChI: InChI=1S/C27H25F3N6O4/c1-2-22(37)34-19-10-16(4-5-20(19)40-27(28,29)30)24(38)36-21-11-15(6-9-32-21)18-12-17-23(35-18)26(14-33-25(17)39)7-3-8-31-13-26/h2,4-6,9-12,31,35H,1,3,7-8,13-14H2,(H,33,39)(H,34,37)(H,32,36,38)
• InChIKey: OPOGNORIDNLXKH-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 137.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide (CID 86299871) is N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide is C=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1OC(F)(F)F.

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

The InChIKey is OPOGNORIDNLXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O4/c1-2-22(37)34-19-10-16(4-5-20(19)40-27(28,29)30)24(38)36-21-11-15(6-9-32-21)18-12-17-23(35-18)26(14-33-25(17)39)7-3-8-31-13-26/h2,4-6,9-12,31,35H,1,3,7-8,13-14H2,(H,33,39)(H,34,37)(H,32,36,38).

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

N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide has a molecular weight of 554.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 86299871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).