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

C34H29F3N6O3S — CID 169133893

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

1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169133893) has the molecular formula C34H29F3N6O3S and a molecular weight of 658.71 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-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-methoxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 169133893
• Molecular Formula: C34H29F3N6O3S
• Molecular Weight: 658.71 g/mol
• Exact Mass: 658.20
• IUPAC Name: 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4cc5cnn(C)c5cc4F)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
• InChI: InChI=1S/C34H29F3N6O3S/c1-5-29(44)42-7-8-43-26(18(42)2)16-25(40-43)33-31(30-24(37)13-20(35)14-28(30)46-10-9-45-4)34-21(6-11-47-34)32(39-33)22-12-19-17-38-41(3)27(19)15-23(22)36/h5-6,11-18H,1,7-10H2,2-4H3
• InChIKey: DPPYVQIESGVZHD-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 87.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.71
LogP ≤ 5	6.91
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-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-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-methoxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169133893) is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-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-methoxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-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-methoxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(-c4cc5cnn(C)c5cc4F)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C.

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

The InChIKey is DPPYVQIESGVZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N6O3S/c1-5-29(44)42-7-8-43-26(18(42)2)16-25(40-43)33-31(30-24(37)13-20(35)14-28(30)46-10-9-45-4)34-21(6-11-47-34)32(39-33)22-12-19-17-38-41(3)27(19)15-23(22)36/h5-6,11-18H,1,7-10H2,2-4H3.

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

1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 658.71 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169133893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).