1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C37H31F6N7O2S — CID 176702564

About 1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176702564) has the molecular formula C37H31F6N7O2S and a molecular weight of 751.76 g/mol. Its IUPAC name is 1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 176702564
• Molecular Formula: C37H31F6N7O2S
• Molecular Weight: 751.76 g/mol
• Exact Mass: 751.22
• IUPAC Name: 1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)nc(C)n5C)c4scc(F)c4c3-c3c(F)cc(F)cc3OC3CN(CC(F)(F)F)C3)nn2C[C@@H]1C
• InChI: InChI=1S/C37H31F6N7O2S/c1-5-30(51)49-13-22-11-27(46-50(22)12-18(49)2)35-33(31-24(39)9-21(38)10-29(31)52-23-14-48(15-23)17-37(41,42)43)32-25(40)16-53-36(32)34(45-35)20-6-7-28-26(8-20)44-19(3)47(28)4/h5-11,16,18,23H,1,12-15,17H2,2-4H3/t18-/m0/s1
• InChIKey: NKXQJUPUCQIRSG-SFHVURJKSA-N
• XLogP: 7.65
• TPSA: 81.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.76
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176702564) is 1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)nc(C)n5C)c4scc(F)c4c3-c3c(F)cc(F)cc3OC3CN(CC(F)(F)F)C3)nn2C[C@@H]1C.

What is the InChIKey of 1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The InChIKey is NKXQJUPUCQIRSG-SFHVURJKSA-N. The full InChI is InChI=1S/C37H31F6N7O2S/c1-5-30(51)49-13-22-11-27(46-50(22)12-18(49)2)35-33(31-24(39)9-21(38)10-29(31)52-23-14-48(15-23)17-37(41,42)43)32-25(40)16-53-36(32)34(45-35)20-6-7-28-26(8-20)44-19(3)47(28)4/h5-11,16,18,23H,1,12-15,17H2,2-4H3/t18-/m0/s1.

What are the key properties of 1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 751.76 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-2-[4-[2,4-difluoro-6-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[2,3-c]pyridin-5-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176702564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).