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

C38H37F3N6O4S — CID 176702298

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

2-[7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 176702298) has the molecular formula C38H37F3N6O4S and a molecular weight of 730.81 g/mol. Its IUPAC name is 2-[7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• PubChem CID: 176702298
• Molecular Formula: C38H37F3N6O4S
• Molecular Weight: 730.81 g/mol
• Exact Mass: 730.25
• IUPAC Name: 2-[7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• SMILES: C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(c4)CN(CC(N)=O)CC5)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
• InChI: InChI=1S/C38H37F3N6O4S/c1-5-32(49)46-16-20(2)47-29(21(46)3)15-28(44-47)37-35(33-26(40)13-25(39)14-30(33)51-11-10-50-4)34-27(41)19-52-38(34)36(43-37)23-7-6-22-8-9-45(18-31(42)48)17-24(22)12-23/h5-7,12-15,19-21H,1,8-11,16-18H2,2-4H3,(H2,42,48)/t20-,21+/m0/s1
• InChIKey: CFGNSEDTXMMHEM-LEWJYISDSA-N
• XLogP: 6.43
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.81
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
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 2-[7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The IUPAC name of 2-[7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 176702298) is 2-[7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

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

The canonical SMILES for 2-[7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(c4)CN(CC(N)=O)CC5)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.

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

The InChIKey is CFGNSEDTXMMHEM-LEWJYISDSA-N. The full InChI is InChI=1S/C38H37F3N6O4S/c1-5-32(49)46-16-20(2)47-29(21(46)3)15-28(44-47)37-35(33-26(40)13-25(39)14-30(33)51-11-10-50-4)34-27(41)19-52-38(34)36(43-37)23-7-6-22-8-9-45(18-31(42)48)17-24(22)12-23/h5-7,12-15,19-21H,1,8-11,16-18H2,2-4H3,(H2,42,48)/t20-,21+/m0/s1.

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

2-[7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 730.81 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 176702298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).