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

C35H31F3N6O3S — CID 176701880

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

1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176701880) has the molecular formula C35H31F3N6O3S and a molecular weight of 672.73 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-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-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 176701880
• Molecular Formula: C35H31F3N6O3S
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.21
• IUPAC Name: 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-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(-c4ccc5cn(C)nc5c4)c4c(F)csc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
• InChI: InChI=1S/C35H31F3N6O3S/c1-6-29(45)43-15-18(2)44-27(19(43)3)14-26(41-44)34-32(30-23(37)12-22(36)13-28(30)47-10-9-46-5)35-31(24(38)17-48-35)33(39-34)20-7-8-21-16-42(4)40-25(21)11-20/h6-8,11-14,16-19H,1,9-10,15H2,2-5H3/t18-,19+/m0/s1
• InChIKey: ZOKMMDNNWSBFPV-RBUKOAKNSA-N
• XLogP: 7.47
• TPSA: 87.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-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-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176701880) is 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-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-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-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-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-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(-c4ccc5cn(C)nc5c4)c4c(F)csc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.

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

The InChIKey is ZOKMMDNNWSBFPV-RBUKOAKNSA-N. The full InChI is InChI=1S/C35H31F3N6O3S/c1-6-29(45)43-15-18(2)44-27(19(43)3)14-26(41-44)34-32(30-23(37)12-22(36)13-28(30)47-10-9-46-5)35-31(24(38)17-48-35)33(39-34)20-7-8-21-16-42(4)40-25(21)11-20/h6-8,11-14,16-19H,1,9-10,15H2,2-5H3/t18-,19+/m0/s1.

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

1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-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 672.73 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-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 176701880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).