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

C36H34F2N6O4S — CID 176701884

About 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]thieno[2,3-c]pyridin-5-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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176701884) has the molecular formula C36H34F2N6O4S and a molecular weight of 684.77 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]thieno[2,3-c]pyridin-5-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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 176701884
• Molecular Formula: C36H34F2N6O4S
• Molecular Weight: 684.77 g/mol
• Exact Mass: 684.23
• IUPAC Name: 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]thieno[2,3-c]pyridin-5-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)nc(CO)n5C)c4sccc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
• InChI: InChI=1S/C36H34F2N6O4S/c1-6-31(46)43-17-19(2)44-28(20(43)3)16-26(41-44)35-32(33-24(38)14-22(37)15-29(33)48-11-10-47-5)23-9-12-49-36(23)34(40-35)21-7-8-27-25(13-21)39-30(18-45)42(27)4/h6-9,12-16,19-20,45H,1,10-11,17-18H2,2-5H3/t19-,20+/m0/s1
• InChIKey: XTWHKTKQANRXPL-VQTJNVASSA-N
• XLogP: 6.83
• TPSA: 107.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.77
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]thieno[2,3-c]pyridin-5-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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176701884) is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]thieno[2,3-c]pyridin-5-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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]thieno[2,3-c]pyridin-5-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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]thieno[2,3-c]pyridin-5-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)nc(CO)n5C)c4sccc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.

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

The InChIKey is XTWHKTKQANRXPL-VQTJNVASSA-N. The full InChI is InChI=1S/C36H34F2N6O4S/c1-6-31(46)43-17-19(2)44-28(20(43)3)16-26(41-44)35-32(33-24(38)14-22(37)15-29(33)48-11-10-47-5)23-9-12-49-36(23)34(40-35)21-7-8-27-25(13-21)39-30(18-45)42(27)4/h6-9,12-16,19-20,45H,1,10-11,17-18H2,2-5H3/t19-,20+/m0/s1.

What are the key properties of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]thieno[2,3-c]pyridin-5-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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]thieno[2,3-c]pyridin-5-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 684.77 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]thieno[2,3-c]pyridin-5-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 176701884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).