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

C34H29F3N6O3S — CID 170105962

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

1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-fluoroprop-2-en-1-one (PubChem CID 170105962) 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-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 170105962
• 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-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1Cc2cc(-c3nc(-c4ccc5c(cnn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
• InChI: InChI=1S/C34H29F3N6O3S/c1-18-16-43-23(17-42(18)34(44)19(2)35)14-26(40-43)32-30(29-25(37)12-22(36)13-28(29)46-9-8-45-4)33-24(7-10-47-33)31(39-32)20-5-6-27-21(11-20)15-38-41(27)3/h5-7,10-15,18H,2,8-9,16-17H2,1,3-4H3
• InChIKey: FHDBNSMELNDKPN-UHFFFAOYSA-N
• XLogP: 6.90
• 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	6.90
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-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-fluoroprop-2-en-1-one (CID 170105962) is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-fluoroprop-2-en-1-one.

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

The canonical SMILES for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1Cc2cc(-c3nc(-c4ccc5c(cnn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C.

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

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

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

1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 658.71 g/mol, XLogP of 6.90, 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-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 170105962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).