1-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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

C37H35F5N6O4S — CID 176703486

About 1-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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 176703486) has the molecular formula C37H35F5N6O4S and a molecular weight of 754.78 g/mol. Its IUPAC name is 1-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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: 176703486
• Molecular Formula: C37H35F5N6O4S
• Molecular Weight: 754.78 g/mol
• Exact Mass: 754.24
• IUPAC Name: 1-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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)N1C(C)Cn2nc(-c3nc(-c4cnc5c(c4)CN(CCO)CC5(F)F)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
• InChI: InChI=1S/C37H35F5N6O4S/c1-5-29(50)48-19(2)15-47-27(20(48)3)13-26(45-47)34-32(30-24(39)11-23(38)12-28(30)52-9-8-51-4)31-25(40)17-53-35(31)33(44-34)21-10-22-16-46(6-7-49)18-37(41,42)36(22)43-14-21/h5,10-14,17,19-20,49H,1,6-9,15-16,18H2,2-4H3
• InChIKey: WTHVUJSVRMIWSI-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 105.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.78
LogP ≤ 5	6.71
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-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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 176703486) is 1-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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)N1C(C)Cn2nc(-c3nc(-c4cnc5c(c4)CN(CCO)CC5(F)F)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C.

What is the InChIKey of 1-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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 WTHVUJSVRMIWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F5N6O4S/c1-5-29(50)48-19(2)15-47-27(20(48)3)13-26(45-47)34-32(30-24(39)11-23(38)12-28(30)52-9-8-51-4)31-25(40)17-53-35(31)33(44-34)21-10-22-16-46(6-7-49)18-37(41,42)36(22)43-14-21/h5,10-14,17,19-20,49H,1,6-9,15-16,18H2,2-4H3.

What are the key properties of 1-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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 754.78 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[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 176703486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).