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

C37H38F2N6O4 — CID 176702523

About 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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 176702523) has the molecular formula C37H38F2N6O4 and a molecular weight of 668.75 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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: 176702523
• Molecular Formula: C37H38F2N6O4
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.29
• IUPAC Name: 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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(C)[C@H](C)C5)c4occc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
• InChI: InChI=1S/C37H38F2N6O4/c1-7-32(46)44-18-21(3)45-30(22(44)4)16-29(42-45)36-33(34-27(39)14-25(38)15-31(34)48-11-10-47-6)26-8-9-49-37(26)35(41-36)23-13-24-19-43(5)20(2)12-28(24)40-17-23/h7-9,13-17,20-22H,1,10-12,18-19H2,2-6H3/t20-,21+,22-/m1/s1
• InChIKey: VSATVCSKAZYDDU-BHIFYINESA-N
• XLogP: 6.75
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	6.75
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-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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 176702523) is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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(C)[C@H](C)C5)c4occc4c3-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]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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 VSATVCSKAZYDDU-BHIFYINESA-N. The full InChI is InChI=1S/C37H38F2N6O4/c1-7-32(46)44-18-21(3)45-30(22(44)4)16-29(42-45)36-33(34-27(39)14-25(38)15-31(34)48-11-10-47-6)26-8-9-49-37(26)35(41-36)23-13-24-19-43(5)20(2)12-28(24)40-17-23/h7-9,13-17,20-22H,1,10-12,18-19H2,2-6H3/t20-,21+,22-/m1/s1.

What are the key properties of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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 668.75 g/mol, XLogP of 6.75, 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-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]furo[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 176702523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).