1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one

C37H38F2N6O3S — CID 169134941

About 1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one

1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one (PubChem CID 169134941) has the molecular formula C37H38F2N6O3S and a molecular weight of 684.81 g/mol. Its IUPAC name is 1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one
• PubChem CID: 169134941
• Molecular Formula: C37H38F2N6O3S
• Molecular Weight: 684.81 g/mol
• Exact Mass: 684.27
• IUPAC Name: 1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN2N=C(c3nc(-c4cnc5c(c4)[C@@H](C)N(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)C3CC32[C@H]1C
• InChI: InChI=1S/C37H38F2N6O3S/c1-6-30(46)44-10-11-45-37(21(44)3)18-26(37)34(42-45)35-32(31-27(39)16-23(38)17-29(31)48-13-12-47-5)36-24(8-14-49-36)33(41-35)22-15-25-20(2)43(4)9-7-28(25)40-19-22/h6,8,14-17,19-21,26H,1,7,9-13,18H2,2-5H3/t20-,21-,26?,37?/m1/s1
• InChIKey: TVIZACZBYQJXPM-XYRUVADJSA-N
• XLogP: 6.07
• TPSA: 83.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.81
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one?

The IUPAC name of 1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one (CID 169134941) is 1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one is C=CC(=O)N1CCN2N=C(c3nc(-c4cnc5c(c4)[C@@H](C)N(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)C3CC32[C@H]1C.

What is the InChIKey of 1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one?

The InChIKey is TVIZACZBYQJXPM-XYRUVADJSA-N. The full InChI is InChI=1S/C37H38F2N6O3S/c1-6-30(46)44-10-11-45-37(21(44)3)18-26(37)34(42-45)35-32(31-27(39)16-23(38)17-29(31)48-13-12-47-5)36-24(8-14-49-36)33(41-35)22-15-25-20(2)43(4)9-7-28(25)40-19-22/h6,8,14-17,19-21,26H,1,7,9-13,18H2,2-5H3/t20-,21-,26?,37?/m1/s1.

What are the key properties of 1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one?

1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one has a molecular weight of 684.81 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(10R)-4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(5R)-5,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]thieno[3,2-c]pyridin-6-yl]-10-methyl-5,6,9-triazatricyclo[4.4.0.01,3]dec-4-en-9-yl]prop-2-en-1-one is sourced from PubChem (CID 169134941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).