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

C36H31F2N3O4S — CID 169135981

About 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-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-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (PubChem CID 169135981) has the molecular formula C36H31F2N3O4S and a molecular weight of 639.72 g/mol. Its IUPAC name is 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-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-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
• PubChem CID: 169135981
• Molecular Formula: C36H31F2N3O4S
• Molecular Weight: 639.72 g/mol
• Exact Mass: 639.20
• IUPAC Name: 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-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(-c4ccc5c(c4)[C@@H](O)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1
• InChI: InChI=1S/C36H31F2N3O4S/c1-3-31(43)41-10-8-28-23(19-41)14-22(18-39-28)35-33(32-27(38)16-24(37)17-30(32)45-12-11-44-2)36-25(9-13-46-36)34(40-35)21-5-4-20-6-7-29(42)26(20)15-21/h3-5,9,13-18,29,42H,1,6-8,10-12,19H2,2H3/t29-/m0/s1
• InChIKey: AHYOKWFBACPXFW-LJAQVGFWSA-N
• XLogP: 7.05
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-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-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (CID 169135981) is 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-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-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-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-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-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(-c4ccc5c(c4)[C@@H](O)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1.

What is the InChIKey of 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-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 AHYOKWFBACPXFW-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H31F2N3O4S/c1-3-31(43)41-10-8-28-23(19-41)14-22(18-39-28)35-33(32-27(38)16-24(37)17-30(32)45-12-11-44-2)36-25(9-13-46-36)34(40-35)21-5-4-20-6-7-29(42)26(20)15-21/h3-5,9,13-18,29,42H,1,6-8,10-12,19H2,2H3/t29-/m0/s1.

What are the key properties of 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-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-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-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 639.72 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-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 169135981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).