1-[(4R,7S)-2-[4-[2,4-difluoro-6-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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

C37H32F4N6O2S — CID 176703069

About 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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 176703069) has the molecular formula C37H32F4N6O2S and a molecular weight of 700.76 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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: 176703069
• Molecular Formula: C37H32F4N6O2S
• Molecular Weight: 700.76 g/mol
• Exact Mass: 700.22
• IUPAC Name: 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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(C)n5C)c4scc(F)c4c3-c3c(F)cc(F)cc3OC3CC(F)C3)cc2[C@H]1C
• InChI: InChI=1S/C37H32F4N6O2S/c1-6-31(48)46-15-17(2)47-29(18(46)3)14-27(44-47)36-34(32-24(40)12-22(39)13-30(32)49-23-10-21(38)11-23)33-25(41)16-50-37(33)35(43-36)20-7-8-28-26(9-20)42-19(4)45(28)5/h6-9,12-14,16-18,21,23H,1,10-11,15H2,2-5H3/t17-,18+,21?,23?/m0/s1
• InChIKey: BNLYTKLPVFDADU-SCXLAERMSA-N
• XLogP: 8.64
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.76
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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 176703069) is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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(C)n5C)c4scc(F)c4c3-c3c(F)cc(F)cc3OC3CC(F)C3)cc2[C@H]1C.

What is the InChIKey of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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 BNLYTKLPVFDADU-SCXLAERMSA-N. The full InChI is InChI=1S/C37H32F4N6O2S/c1-6-31(48)46-15-17(2)47-29(18(46)3)14-27(44-47)36-34(32-24(40)12-22(39)13-30(32)49-23-10-21(38)11-23)33-25(41)16-50-37(33)35(43-36)20-7-8-28-26(9-20)42-19(4)45(28)5/h6-9,12-14,16-18,21,23H,1,10-11,15H2,2-5H3/t17-,18+,21?,23?/m0/s1.

What are the key properties of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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 700.76 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(3-fluorocyclobutyl)oxyphenyl]-7-(1,2-dimethylbenzimidazol-5-yl)-3-fluorothieno[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 176703069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).