1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C37H36F3N5O4S — CID 176701964

About 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176701964) has the molecular formula C37H36F3N5O4S and a molecular weight of 703.79 g/mol. Its IUPAC name is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 176701964
• Molecular Formula: C37H36F3N5O4S
• Molecular Weight: 703.79 g/mol
• Exact Mass: 703.24
• IUPAC Name: 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4ccc(OCCN5CC(F)C5)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
• InChI: InChI=1S/C37H36F3N5O4S/c1-4-32(46)44-10-11-45-30(22(44)2)19-29(42-45)36-34(33-28(40)17-24(38)18-31(33)49-15-14-47-3)37-27(9-16-50-37)35(41-36)23-5-7-26(8-6-23)48-13-12-43-20-25(39)21-43/h4-9,16-19,22,25H,1,10-15,20-21H2,2-3H3/t22-/m1/s1
• InChIKey: ZROVCRTYPGMLJD-JOCHJYFZSA-N
• XLogP: 6.92
• TPSA: 81.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.79
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176701964) is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc(OCCN5CC(F)C5)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.

What is the InChIKey of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The InChIKey is ZROVCRTYPGMLJD-JOCHJYFZSA-N. The full InChI is InChI=1S/C37H36F3N5O4S/c1-4-32(46)44-10-11-45-30(22(44)2)19-29(42-45)36-34(33-28(40)17-24(38)18-31(33)49-15-14-47-3)37-27(9-16-50-37)35(41-36)23-5-7-26(8-6-23)48-13-12-43-20-25(39)21-43/h4-9,16-19,22,25H,1,10-15,20-21H2,2-3H3/t22-/m1/s1.

What are the key properties of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 703.79 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(3-fluoroazetidin-1-yl)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176701964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).