1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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

C36H34F3N5O3S — CID 176703118

About 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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 176703118) has the molecular formula C36H34F3N5O3S and a molecular weight of 673.76 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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: 176703118
• Molecular Formula: C36H34F3N5O3S
• Molecular Weight: 673.76 g/mol
• Exact Mass: 673.23
• IUPAC Name: 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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(CN5CC(F)C5)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
• InChI: InChI=1S/C36H34F3N5O3S/c1-4-31(45)43-10-11-44-29(21(43)2)17-28(41-44)35-33(32-27(39)15-24(37)16-30(32)47-13-12-46-3)36-26(9-14-48-36)34(40-35)23-7-5-22(6-8-23)18-42-19-25(38)20-42/h4-9,14-17,21,25H,1,10-13,18-20H2,2-3H3
• InChIKey: YOIXTZGVRUYCIS-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.76
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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 176703118) is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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(CN5CC(F)C5)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C.

What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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 YOIXTZGVRUYCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N5O3S/c1-4-31(45)43-10-11-44-29(21(43)2)17-28(41-44)35-33(32-27(39)15-24(37)16-30(32)47-13-12-46-3)36-26(9-14-48-36)34(40-35)23-7-5-22(6-8-23)18-42-19-25(38)20-42/h4-9,14-17,21,25H,1,10-13,18-20H2,2-3H3.

What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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 673.76 g/mol, XLogP of 7.04, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[(3-fluoroazetidin-1-yl)methyl]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 176703118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).