3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-6,8-dihydro-5H-1,6-naphthyridin-7-one

C34H30F2N6O4S — CID 169134248

About 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-6,8-dihydro-5H-1,6-naphthyridin-7-one

3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-6,8-dihydro-5H-1,6-naphthyridin-7-one (PubChem CID 169134248) has the molecular formula C34H30F2N6O4S and a molecular weight of 656.72 g/mol. Its IUPAC name is 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-6,8-dihydro-5H-1,6-naphthyridin-7-one.

Molecular Properties

• Compound Name: 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-6,8-dihydro-5H-1,6-naphthyridin-7-one
• PubChem CID: 169134248
• Molecular Formula: C34H30F2N6O4S
• Molecular Weight: 656.72 g/mol
• Exact Mass: 656.20
• IUPAC Name: 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-6,8-dihydro-5H-1,6-naphthyridin-7-one
• SMILES: C=CC(=O)N1Cc2cc(-c3nc(-c4cnc5c(c4)CNC(=O)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
• InChI: InChI=1S/C34H30F2N6O4S/c1-4-29(44)41-17-22-12-26(40-42(22)16-18(41)2)33-31(30-24(36)10-21(35)11-27(30)46-7-6-45-3)34-23(5-8-47-34)32(39-33)20-9-19-14-38-28(43)13-25(19)37-15-20/h4-5,8-12,15,18H,1,6-7,13-14,16-17H2,2-3H3,(H,38,43)
• InChIKey: BBZKPCWLKQXHQR-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.72
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
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 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-6,8-dihydro-5H-1,6-naphthyridin-7-one?

The IUPAC name of 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-6,8-dihydro-5H-1,6-naphthyridin-7-one (CID 169134248) is 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-6,8-dihydro-5H-1,6-naphthyridin-7-one.

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

The canonical SMILES for 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-6,8-dihydro-5H-1,6-naphthyridin-7-one is C=CC(=O)N1Cc2cc(-c3nc(-c4cnc5c(c4)CNC(=O)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C.

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

The InChIKey is BBZKPCWLKQXHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N6O4S/c1-4-29(44)41-17-22-12-26(40-42(22)16-18(41)2)33-31(30-24(36)10-21(35)11-27(30)46-7-6-45-3)34-23(5-8-47-34)32(39-33)20-9-19-14-38-28(43)13-25(19)37-15-20/h4-5,8-12,15,18H,1,6-7,13-14,16-17H2,2-3H3,(H,38,43).

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

3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-6,8-dihydro-5H-1,6-naphthyridin-7-one has a molecular weight of 656.72 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-6,8-dihydro-5H-1,6-naphthyridin-7-one is sourced from PubChem (CID 169134248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).