1-[(4R,7S)-2-[4-[2,4-difluoro-6-(methoxymethyl)phenyl]-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

C35H31F3N6O2S — CID 176701576

About 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(methoxymethyl)phenyl]-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-(methoxymethyl)phenyl]-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 176701576) has the molecular formula C35H31F3N6O2S and a molecular weight of 656.73 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(methoxymethyl)phenyl]-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-(methoxymethyl)phenyl]-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: 176701576
• Molecular Formula: C35H31F3N6O2S
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.22
• IUPAC Name: 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(methoxymethyl)phenyl]-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)cc3COC)cc2[C@H]1C
• InChI: InChI=1S/C35H31F3N6O2S/c1-7-29(45)43-14-17(2)44-28(18(43)3)13-26(41-44)34-32(30-21(15-46-6)10-22(36)12-23(30)37)31-24(38)16-47-35(31)33(40-34)20-8-9-27-25(11-20)39-19(4)42(27)5/h7-13,16-18H,1,14-15H2,2-6H3/t17-,18+/m0/s1
• InChIKey: ULBCBAPHUHIVAA-ZWKOTPCHSA-N
• XLogP: 7.90
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	7.90
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-(methoxymethyl)phenyl]-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-(methoxymethyl)phenyl]-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 176701576) is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(methoxymethyl)phenyl]-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-(methoxymethyl)phenyl]-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-(methoxymethyl)phenyl]-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)cc3COC)cc2[C@H]1C.

What is the InChIKey of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(methoxymethyl)phenyl]-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 ULBCBAPHUHIVAA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C35H31F3N6O2S/c1-7-29(45)43-14-17(2)44-28(18(43)3)13-26(41-44)34-32(30-21(15-46-6)10-22(36)12-23(30)37)31-24(38)16-47-35(31)33(40-34)20-8-9-27-25(11-20)39-19(4)42(27)5/h7-13,16-18H,1,14-15H2,2-6H3/t17-,18+/m0/s1.

What are the key properties of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(methoxymethyl)phenyl]-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-(methoxymethyl)phenyl]-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 656.73 g/mol, XLogP of 7.90, 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-(methoxymethyl)phenyl]-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 176701576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).