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

C36H36F2N6O4S — CID 176703470

About 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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 176703470) has the molecular formula C36H36F2N6O4S and a molecular weight of 686.79 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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: 176703470
• Molecular Formula: C36H36F2N6O4S
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.25
• IUPAC Name: 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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(-c4cnc5c(c4)CN(CCO)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@H]1C
• InChI: InChI=1S/C36H36F2N6O4S/c1-4-31(47)43-18-20(2)44-29(21(43)3)16-28(41-44)35-33(32-26(38)14-24(37)15-30(32)48-11-10-46)36-25(6-12-49-36)34(40-35)22-13-23-19-42(8-9-45)7-5-27(23)39-17-22/h4,6,12-17,20-21,45-46H,1,5,7-11,18-19H2,2-3H3/t20-,21+/m0/s1
• InChIKey: PWWHSGPGLFUVFP-LEWJYISDSA-N
• XLogP: 5.54
• TPSA: 116.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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 176703470) is 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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(-c4cnc5c(c4)CN(CCO)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@H]1C.

What is the InChIKey of 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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 PWWHSGPGLFUVFP-LEWJYISDSA-N. The full InChI is InChI=1S/C36H36F2N6O4S/c1-4-31(47)43-18-20(2)44-29(21(43)3)16-28(41-44)35-33(32-26(38)14-24(37)15-30(32)48-11-10-46)36-25(6-12-49-36)34(40-35)22-13-23-19-42(8-9-45)7-5-27(23)39-17-22/h4,6,12-17,20-21,45-46H,1,5,7-11,18-19H2,2-3H3/t20-,21+/m0/s1.

What are the key properties of 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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 686.79 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-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 176703470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).