1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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

C37H37F3N6O4S — CID 176702721

About 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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 176702721) has the molecular formula C37H37F3N6O4S and a molecular weight of 718.80 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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: 176702721
• Molecular Formula: C37H37F3N6O4S
• Molecular Weight: 718.80 g/mol
• Exact Mass: 718.25
• IUPAC Name: 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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(-c4cnc5c(c4)CN(CCO)CC5)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
• InChI: InChI=1S/C37H37F3N6O4S/c1-5-31(48)45-17-20(2)46-29(21(45)3)15-28(43-46)36-34(32-25(39)13-24(38)14-30(32)50-11-10-49-4)33-26(40)19-51-37(33)35(42-36)22-12-23-18-44(8-9-47)7-6-27(23)41-16-22/h5,12-16,19-21,47H,1,6-11,17-18H2,2-4H3/t20-,21+/m0/s1
• InChIKey: NZEXRQMXXXTRNY-LEWJYISDSA-N
• XLogP: 6.33
• TPSA: 105.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.80
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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 176702721) is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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(-c4cnc5c(c4)CN(CCO)CC5)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.

What is the InChIKey of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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 NZEXRQMXXXTRNY-LEWJYISDSA-N. The full InChI is InChI=1S/C37H37F3N6O4S/c1-5-31(48)45-17-20(2)46-29(21(45)3)15-28(43-46)36-34(32-25(39)13-24(38)14-30(32)50-11-10-49-4)33-26(40)19-51-37(33)35(42-36)22-12-23-18-44(8-9-47)7-6-27(23)41-16-22/h5,12-16,19-21,47H,1,6-11,17-18H2,2-4H3/t20-,21+/m0/s1.

What are the key properties of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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 718.80 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluoro-7-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[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 176702721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).