1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4-methoxybut-1-ynyl)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

C31H30F2N4O4S — CID 176702737

About 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4-methoxybut-1-ynyl)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-methoxybut-1-ynyl)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 176702737) has the molecular formula C31H30F2N4O4S and a molecular weight of 592.67 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4-methoxybut-1-ynyl)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-methoxybut-1-ynyl)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: 176702737
• Molecular Formula: C31H30F2N4O4S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.20
• IUPAC Name: 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4-methoxybut-1-ynyl)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(C#CCCOC)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
• InChI: InChI=1S/C31H30F2N4O4S/c1-5-27(38)36-10-11-37-25(19(36)2)18-24(35-37)30-29(28-22(33)16-20(32)17-26(28)41-14-13-40-4)31-21(9-15-42-31)23(34-30)8-6-7-12-39-3/h5,9,15-19H,1,7,10-14H2,2-4H3
• InChIKey: GVOUTUWZSQFKKL-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.61
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4-methoxybut-1-ynyl)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-methoxybut-1-ynyl)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 176702737) is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4-methoxybut-1-ynyl)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-methoxybut-1-ynyl)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-methoxybut-1-ynyl)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(C#CCCOC)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C.

What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4-methoxybut-1-ynyl)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 GVOUTUWZSQFKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O4S/c1-5-27(38)36-10-11-37-25(19(36)2)18-24(35-37)30-29(28-22(33)16-20(32)17-26(28)41-14-13-40-4)31-21(9-15-42-31)23(34-30)8-6-7-12-39-3/h5,9,15-19H,1,7,10-14H2,2-4H3.

What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4-methoxybut-1-ynyl)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-methoxybut-1-ynyl)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 592.67 g/mol, XLogP of 5.61, 9 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-methoxybut-1-ynyl)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 176702737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).