1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

C32H27F2N5O3S — CID 169134925

About 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (PubChem CID 169134925) has the molecular formula C32H27F2N5O3S and a molecular weight of 599.66 g/mol. Its IUPAC name is 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
• PubChem CID: 169134925
• Molecular Formula: C32H27F2N5O3S
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.18
• IUPAC Name: 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2ncc(-c3nc(-c4cnnc(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1
• InChI: InChI=1S/C32H27F2N5O3S/c1-4-27(40)39-7-5-25-21(17-39)12-20(15-35-25)31-29(28-24(34)13-22(33)14-26(28)42-9-8-41-3)32-23(6-10-43-32)30(37-31)19-11-18(2)38-36-16-19/h4,6,10-16H,1,5,7-9,17H2,2-3H3
• InChIKey: AIRKUWOYQRELKP-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 90.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (CID 169134925) is 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ncc(-c3nc(-c4cnnc(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1.

What is the InChIKey of 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?

The InChIKey is AIRKUWOYQRELKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5O3S/c1-4-27(40)39-7-5-25-21(17-39)12-20(15-35-25)31-29(28-24(34)13-22(33)14-26(28)42-9-8-41-3)32-23(6-10-43-32)30(37-31)19-11-18(2)38-36-16-19/h4,6,10-16H,1,5,7-9,17H2,2-3H3.

What are the key properties of 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?

1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one has a molecular weight of 599.66 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylpyridazin-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169134925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).