1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one

C36H31F3N6O3S — CID 176703248

About 1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one

1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one (PubChem CID 176703248) has the molecular formula C36H31F3N6O3S and a molecular weight of 684.74 g/mol. Its IUPAC name is 1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one
• PubChem CID: 176703248
• Molecular Formula: C36H31F3N6O3S
• Molecular Weight: 684.74 g/mol
• Exact Mass: 684.21
• IUPAC Name: 1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one
• SMILES: C=CC(=O)N1[C@H](C)c2cc(-c3nc(-c4ccc5c(c4)nc(C)n5C)c4scc(F)c4c3-c3c(F)cc(F)cc3OCC(C)=O)nn2C[C@@H]1C
• InChI: InChI=1S/C36H31F3N6O3S/c1-7-30(47)45-17(2)14-44-28(19(45)4)13-26(42-44)35-33(31-23(38)11-22(37)12-29(31)48-15-18(3)46)32-24(39)16-49-36(32)34(41-35)21-8-9-27-25(10-21)40-20(5)43(27)6/h7-13,16-17,19H,1,14-15H2,2-6H3/t17-,19+/m0/s1
• InChIKey: BQFVYYJUOBNRFO-PKOBYXMFSA-N
• XLogP: 7.55
• TPSA: 95.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.74
LogP ≤ 5	7.55
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-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one?

The IUPAC name of 1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one (CID 176703248) is 1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one.

What is the SMILES notation for 1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one?

The canonical SMILES for 1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one is C=CC(=O)N1[C@H](C)c2cc(-c3nc(-c4ccc5c(c4)nc(C)n5C)c4scc(F)c4c3-c3c(F)cc(F)cc3OCC(C)=O)nn2C[C@@H]1C.

What is the InChIKey of 1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one?

The InChIKey is BQFVYYJUOBNRFO-PKOBYXMFSA-N. The full InChI is InChI=1S/C36H31F3N6O3S/c1-7-30(47)45-17(2)14-44-28(19(45)4)13-26(42-44)35-33(31-23(38)11-22(37)12-29(31)48-15-18(3)46)32-24(39)16-49-36(32)34(41-35)21-8-9-27-25(10-21)40-20(5)43(27)6/h7-13,16-17,19H,1,14-15H2,2-6H3/t17-,19+/m0/s1.

What are the key properties of 1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one?

1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one has a molecular weight of 684.74 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]propan-2-one is sourced from PubChem (CID 176703248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).