1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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

C36H34F4N6O4S — CID 176702234

About 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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 176702234) has the molecular formula C36H34F4N6O4S and a molecular weight of 722.77 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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: 176702234
• Molecular Formula: C36H34F4N6O4S
• Molecular Weight: 722.77 g/mol
• Exact Mass: 722.23
• IUPAC Name: 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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)N1CC(C)n2nc(-c3nc(-c4cnc5c(c4)CN(CCO)CC5(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2C1C
• InChI: InChI=1S/C36H34F4N6O4S/c1-4-29(49)45-16-19(2)46-27(20(45)3)14-26(43-46)33-31(30-25(38)12-23(37)13-28(30)50-9-8-48)34-24(5-10-51-34)32(42-33)21-11-22-17-44(6-7-47)18-36(39,40)35(22)41-15-21/h4-5,10-15,19-20,47-48H,1,6-9,16-18H2,2-3H3
• InChIKey: AAUDLAASLFPERL-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 116.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.77
LogP ≤ 5	6.09
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-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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 176702234) is 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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)N1CC(C)n2nc(-c3nc(-c4cnc5c(c4)CN(CCO)CC5(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2C1C.

What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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 AAUDLAASLFPERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F4N6O4S/c1-4-29(49)45-16-19(2)46-27(20(45)3)14-26(43-46)33-31(30-25(38)12-23(37)13-28(30)50-9-8-48)34-24(5-10-51-34)32(42-33)21-11-22-17-44(6-7-47)18-36(39,40)35(22)41-15-21/h4-5,10-15,19-20,47-48H,1,6-9,16-18H2,2-3H3.

What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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 722.77 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-[8,8-difluoro-6-(2-hydroxyethyl)-5,7-dihydro-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 176702234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).