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

C38H37F2N5O4S — CID 176702730

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

1-[(4R,7S)-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176702730) has the molecular formula C38H37F2N5O4S and a molecular weight of 697.81 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R,7S)-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 176702730
• Molecular Formula: C38H37F2N5O4S
• Molecular Weight: 697.81 g/mol
• Exact Mass: 697.25
• IUPAC Name: 1-[(4R,7S)-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(c4)CN(C(C)=O)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
• InChI: InChI=1S/C38H37F2N5O4S/c1-6-33(47)44-19-21(2)45-31(22(44)3)18-30(42-45)37-35(34-29(40)16-27(39)17-32(34)49-13-12-48-5)38-28(10-14-50-38)36(41-37)25-8-7-24-9-11-43(23(4)46)20-26(24)15-25/h6-8,10,14-18,21-22H,1,9,11-13,19-20H2,2-5H3/t21-,22+/m0/s1
• InChIKey: XSHVNBFGWQUOAB-FCHUYYIVSA-N
• XLogP: 7.35
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.81
LogP ≤ 5	7.35
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-[(4R,7S)-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R,7S)-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176702730) is 1-[(4R,7S)-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(4R,7S)-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(c4)CN(C(C)=O)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.

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

The InChIKey is XSHVNBFGWQUOAB-FCHUYYIVSA-N. The full InChI is InChI=1S/C38H37F2N5O4S/c1-6-33(47)44-19-21(2)45-31(22(44)3)18-30(42-45)37-35(34-29(40)16-27(39)17-32(34)49-13-12-48-5)38-28(10-14-50-38)36(41-37)25-8-7-24-9-11-43(23(4)46)20-26(24)15-25/h6-8,10,14-18,21-22H,1,9,11-13,19-20H2,2-5H3/t21-,22+/m0/s1.

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

1-[(4R,7S)-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 697.81 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S)-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176702730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).