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

C31H30N8O — CID 176982034

About 1-[4-[[5-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[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-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 176982034) has the molecular formula C31H30N8O and a molecular weight of 530.64 g/mol. Its IUPAC name is 1-[4-[[5-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[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-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 176982034
• Molecular Formula: C31H30N8O
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.25
• IUPAC Name: 1-[4-[[5-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[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(-c5cccnc5)nc5ccc(-n6cccn6)nc54)ccc32)CC1
• InChI: InChI=1S/C31H30N8O/c1-2-29(40)37-17-12-23(13-18-37)34-26-9-6-21-19-24(7-8-25(21)26)39-30(22-5-3-14-32-20-22)35-27-10-11-28(36-31(27)39)38-16-4-15-33-38/h2-5,7-8,10-11,14-16,19-20,23,26,34H,1,6,9,12-13,17-18H2
• InChIKey: MOLBUBOPTMKHMS-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
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-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[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-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 176982034) is 1-[4-[[5-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[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-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[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-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[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(-c5cccnc5)nc5ccc(-n6cccn6)nc54)ccc32)CC1.

What is the InChIKey of 1-[4-[[5-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[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 MOLBUBOPTMKHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O/c1-2-29(40)37-17-12-23(13-18-37)34-26-9-6-21-19-24(7-8-25(21)26)39-30(22-5-3-14-32-20-22)35-27-10-11-28(36-31(27)39)38-16-4-15-33-38/h2-5,7-8,10-11,14-16,19-20,23,26,34H,1,6,9,12-13,17-18H2.

What are the key properties of 1-[4-[[5-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[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-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[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 530.64 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-(5-pyrazol-1-yl-2-pyridin-3-ylimidazo[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 176982034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).