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

C33H31F2N7O — CID 176981652

About 1-[4-[[5-[2-[2-(difluoromethyl)phenyl]-5-pyrazol-1-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-[2-[2-(difluoromethyl)phenyl]-5-pyrazol-1-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 176981652) has the molecular formula C33H31F2N7O and a molecular weight of 579.66 g/mol. Its IUPAC name is 1-[4-[[5-[2-[2-(difluoromethyl)phenyl]-5-pyrazol-1-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-[2-[2-(difluoromethyl)phenyl]-5-pyrazol-1-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: 176981652
• Molecular Formula: C33H31F2N7O
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.26
• IUPAC Name: 1-[4-[[5-[2-[2-(difluoromethyl)phenyl]-5-pyrazol-1-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(-c5ccccc5C(F)F)nc5ccc(-n6cccn6)nc54)ccc32)CC1
• InChI: InChI=1S/C33H31F2N7O/c1-2-30(43)40-18-14-22(15-19-40)37-27-11-8-21-20-23(9-10-24(21)27)42-32(26-7-4-3-6-25(26)31(34)35)38-28-12-13-29(39-33(28)42)41-17-5-16-36-41/h2-7,9-10,12-13,16-17,20,22,27,31,37H,1,8,11,14-15,18-19H2
• InChIKey: XWMHFHIQAGEDNZ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(difluoromethyl)phenyl]-5-pyrazol-1-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-[2-[2-(difluoromethyl)phenyl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 176981652) is 1-[4-[[5-[2-[2-(difluoromethyl)phenyl]-5-pyrazol-1-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-[2-[2-(difluoromethyl)phenyl]-5-pyrazol-1-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-[2-[2-(difluoromethyl)phenyl]-5-pyrazol-1-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(-c5ccccc5C(F)F)nc5ccc(-n6cccn6)nc54)ccc32)CC1.

What is the InChIKey of 1-[4-[[5-[2-[2-(difluoromethyl)phenyl]-5-pyrazol-1-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 XWMHFHIQAGEDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N7O/c1-2-30(43)40-18-14-22(15-19-40)37-27-11-8-21-20-23(9-10-24(21)27)42-32(26-7-4-3-6-25(26)31(34)35)38-28-12-13-29(39-33(28)42)41-17-5-16-36-41/h2-7,9-10,12-13,16-17,20,22,27,31,37H,1,8,11,14-15,18-19H2.

What are the key properties of 1-[4-[[5-[2-[2-(difluoromethyl)phenyl]-5-pyrazol-1-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-[2-[2-(difluoromethyl)phenyl]-5-pyrazol-1-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 579.66 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[2-[2-(difluoromethyl)phenyl]-5-pyrazol-1-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 176981652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).