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

C31H30FN9O — CID 176981761

About 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-fluoro-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-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 176981761) has the molecular formula C31H30FN9O and a molecular weight of 563.64 g/mol. Its IUPAC name is 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-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-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 176981761
• Molecular Formula: C31H30FN9O
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.26
• IUPAC Name: 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(NC2CC(F)c3cc(-n4c(-c5cccnc5N)nc5ccc(-n6cccn6)nc54)ccc32)CC1
• InChI: InChI=1S/C31H30FN9O/c1-2-28(42)39-15-10-19(11-16-39)36-26-18-24(32)23-17-20(6-7-21(23)26)41-30(22-5-3-12-34-29(22)33)37-25-8-9-27(38-31(25)41)40-14-4-13-35-40/h2-9,12-14,17,19,24,26,36H,1,10-11,15-16,18H2,(H2,33,34)
• InChIKey: BFNOGAQOKQENSC-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 119.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-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-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 176981761) is 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-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-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-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-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(NC2CC(F)c3cc(-n4c(-c5cccnc5N)nc5ccc(-n6cccn6)nc54)ccc32)CC1.

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

The InChIKey is BFNOGAQOKQENSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9O/c1-2-28(42)39-15-10-19(11-16-39)36-26-18-24(32)23-17-20(6-7-21(23)26)41-30(22-5-3-12-34-29(22)33)37-25-8-9-27(38-31(25)41)40-14-4-13-35-40/h2-9,12-14,17,19,24,26,36H,1,10-11,15-16,18H2,(H2,33,34).

What are the key properties of 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-fluoro-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-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 563.64 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-fluoro-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176981761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).