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

C33H37FN8O — CID 176981748

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

1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(4-fluoropiperidin-1-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 176981748) has the molecular formula C33H37FN8O and a molecular weight of 580.71 g/mol. Its IUPAC name is 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(4-fluoropiperidin-1-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(4-fluoropiperidin-1-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 176981748
• Molecular Formula: C33H37FN8O
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.31
• IUPAC Name: 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(4-fluoropiperidin-1-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(NC2CCc3cc(-n4c(-c5cccnc5N)nc5ccc(N6CCC(F)CC6)nc54)ccc32)CC1
• InChI: InChI=1S/C33H37FN8O/c1-2-30(43)41-18-13-23(14-19-41)37-27-8-5-21-20-24(6-7-25(21)27)42-32(26-4-3-15-36-31(26)35)38-28-9-10-29(39-33(28)42)40-16-11-22(34)12-17-40/h2-4,6-7,9-10,15,20,22-23,27,37H,1,5,8,11-14,16-19H2,(H2,35,36)
• InChIKey: IUDYSMMRBZUGMU-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 105.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2-amino-3-pyridinyl)-5-(4-fluoropiperidin-1-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(4-fluoropiperidin-1-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 176981748) is 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(4-fluoropiperidin-1-yl)imidazo[4,5-b]pyridin-3-yl]-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-(2-amino-3-pyridinyl)-5-(4-fluoropiperidin-1-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(4-fluoropiperidin-1-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(NC2CCc3cc(-n4c(-c5cccnc5N)nc5ccc(N6CCC(F)CC6)nc54)ccc32)CC1.

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

The InChIKey is IUDYSMMRBZUGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN8O/c1-2-30(43)41-18-13-23(14-19-41)37-27-8-5-21-20-24(6-7-25(21)27)42-32(26-4-3-15-36-31(26)35)38-28-9-10-29(39-33(28)42)40-16-11-22(34)12-17-40/h2-4,6-7,9-10,15,20,22-23,27,37H,1,5,8,11-14,16-19H2,(H2,35,36).

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

1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(4-fluoropiperidin-1-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 580.71 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(4-fluoropiperidin-1-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176981748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).