1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one

C35H32FN5O — CID 176981706

About 1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 176981706) has the molecular formula C35H32FN5O and a molecular weight of 557.67 g/mol. Its IUPAC name is 1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 176981706
• Molecular Formula: C35H32FN5O
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.26
• IUPAC Name: 1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(NC2c3ccc(-n4c(-c5ccccc5)nc5ccc(-c6ccccc6)nc54)cc3CC2F)CC1
• InChI: InChI=1S/C35H32FN5O/c1-2-32(42)40-19-17-26(18-20-40)37-33-28-14-13-27(21-25(28)22-29(33)36)41-34(24-11-7-4-8-12-24)39-31-16-15-30(38-35(31)41)23-9-5-3-6-10-23/h2-16,21,26,29,33,37H,1,17-20,22H2
• InChIKey: RKMJIZIVXJFMBS-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
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 1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 176981706) is 1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(NC2c3ccc(-n4c(-c5ccccc5)nc5ccc(-c6ccccc6)nc54)cc3CC2F)CC1.

What is the InChIKey of 1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is RKMJIZIVXJFMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O/c1-2-32(42)40-19-17-26(18-20-40)37-33-28-14-13-27(21-25(28)22-29(33)36)41-34(24-11-7-4-8-12-24)39-31-16-15-30(38-35(31)41)23-9-5-3-6-10-23/h2-16,21,26,29,33,37H,1,17-20,22H2.

What are the key properties of 1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 557.67 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-(2,5-diphenylimidazo[4,5-b]pyridin-3-yl)-2-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176981706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).