1-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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

C35H34F2N6O3S — CID 174099578

About 1-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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 174099578) has the molecular formula C35H34F2N6O3S and a molecular weight of 656.76 g/mol. Its IUPAC name is 1-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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: 174099578
• Molecular Formula: C35H34F2N6O3S
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.24
• IUPAC Name: 1-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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(-c4ccc5c(c4)ncn5C)c4ccsc4c3C(/C(=C\C)OCCOC)=C(F)/C=C/F)cc2[C@@H]1C
• InChI: InChI=1S/C35H34F2N6O3S/c1-6-29(46-16-15-45-5)31(24(37)10-12-36)32-34(26-19-28-21(3)42(30(44)7-2)13-14-43(28)40-26)39-33(23-11-17-47-35(23)32)22-8-9-27-25(18-22)38-20-41(27)4/h6-12,17-21H,2,13-16H2,1,3-5H3/b12-10+,29-6+,31-24-/t21-/m0/s1
• InChIKey: FUADVVFOKXDXID-XOSALEAYSA-N
• XLogP: 7.53
• TPSA: 87.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.76
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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 174099578) is 1-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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(-c4ccc5c(c4)ncn5C)c4ccsc4c3C(/C(=C\C)OCCOC)=C(F)/C=C/F)cc2[C@@H]1C.

What is the InChIKey of 1-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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 FUADVVFOKXDXID-XOSALEAYSA-N. The full InChI is InChI=1S/C35H34F2N6O3S/c1-6-29(46-16-15-45-5)31(24(37)10-12-36)32-34(26-19-28-21(3)42(30(44)7-2)13-14-43(28)40-26)39-33(23-11-17-47-35(23)32)22-8-9-27-25(18-22)38-20-41(27)4/h6-12,17-21H,2,13-16H2,1,3-5H3/b12-10+,29-6+,31-24-/t21-/m0/s1.

What are the key properties of 1-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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 656.76 g/mol, XLogP of 7.53, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)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 174099578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).