1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C35H31F3N6O3S — CID 176702477

About 1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176702477) has the molecular formula C35H31F3N6O3S and a molecular weight of 672.73 g/mol. Its IUPAC name is 1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 176702477
• Molecular Formula: C35H31F3N6O3S
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.21
• IUPAC Name: 1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1[C@H](C)Cn2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4scc(F)c4c3-c3c(F)cc(F)cc3OC[C@@H](C)O)cc2[C@@H]1C
• InChI: InChI=1S/C35H31F3N6O3S/c1-6-29(46)44-17(2)13-43-27(19(44)4)12-25(41-43)34-32(30-22(37)10-21(36)11-28(30)47-14-18(3)45)31-23(38)15-48-35(31)33(40-34)20-7-8-26-24(9-20)39-16-42(26)5/h6-12,15-19,45H,1,13-14H2,2-5H3/t17-,18-,19+/m1/s1
• InChIKey: MKQHZLVFTZZZHC-QRVBRYPASA-N
• XLogP: 7.04
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
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-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176702477) is 1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)Cn2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4scc(F)c4c3-c3c(F)cc(F)cc3OC[C@@H](C)O)cc2[C@@H]1C.

What is the InChIKey of 1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The InChIKey is MKQHZLVFTZZZHC-QRVBRYPASA-N. The full InChI is InChI=1S/C35H31F3N6O3S/c1-6-29(46)44-17(2)13-43-27(19(44)4)12-25(41-43)34-32(30-22(37)10-21(36)11-28(30)47-14-18(3)45)31-23(38)15-48-35(31)33(40-34)20-7-8-26-24(9-20)39-16-42(26)5/h6-12,15-19,45H,1,13-14H2,2-5H3/t17-,18-,19+/m1/s1.

What are the key properties of 1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 672.73 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176702477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).