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

C30H29N7OS — CID 176982116

About 1-[4-[[5-(5-pyrazol-1-yl-2-thiophen-2-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-thiophen-2-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 176982116) has the molecular formula C30H29N7OS and a molecular weight of 535.68 g/mol. Its IUPAC name is 1-[4-[[5-(5-pyrazol-1-yl-2-thiophen-2-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-thiophen-2-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: 176982116
• Molecular Formula: C30H29N7OS
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.22
• IUPAC Name: 1-[4-[[5-(5-pyrazol-1-yl-2-thiophen-2-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(-c5cccs5)nc5ccc(-n6cccn6)nc54)ccc32)CC1
• InChI: InChI=1S/C30H29N7OS/c1-2-28(38)35-16-12-21(13-17-35)32-24-9-6-20-19-22(7-8-23(20)24)37-29-25(33-30(37)26-5-3-18-39-26)10-11-27(34-29)36-15-4-14-31-36/h2-5,7-8,10-11,14-15,18-19,21,24,32H,1,6,9,12-13,16-17H2
• InChIKey: WDQJNNKHJKDPNC-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	5.09
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-thiophen-2-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-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 176982116) is 1-[4-[[5-(5-pyrazol-1-yl-2-thiophen-2-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-thiophen-2-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-thiophen-2-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(-c5cccs5)nc5ccc(-n6cccn6)nc54)ccc32)CC1.

What is the InChIKey of 1-[4-[[5-(5-pyrazol-1-yl-2-thiophen-2-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 WDQJNNKHJKDPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7OS/c1-2-28(38)35-16-12-21(13-17-35)32-24-9-6-20-19-22(7-8-23(20)24)37-29-25(33-30(37)26-5-3-18-39-26)10-11-27(34-29)36-15-4-14-31-36/h2-5,7-8,10-11,14-15,18-19,21,24,32H,1,6,9,12-13,16-17H2.

What are the key properties of 1-[4-[[5-(5-pyrazol-1-yl-2-thiophen-2-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-thiophen-2-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 535.68 g/mol, XLogP of 5.09, 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-thiophen-2-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 176982116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).