4-[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]-1-methylpiperazin-2-one

C31H32F2N6O4S — CID 169136503

About 4-[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]-1-methylpiperazin-2-one

4-[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]-1-methylpiperazin-2-one (PubChem CID 169136503) has the molecular formula C31H32F2N6O4S and a molecular weight of 622.70 g/mol. Its IUPAC name is 4-[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]-1-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[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]-1-methylpiperazin-2-one
• PubChem CID: 169136503
• Molecular Formula: C31H32F2N6O4S
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.22
• IUPAC Name: 4-[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]-1-methylpiperazin-2-one
• SMILES: C=CC(=O)N1Cc2cc(-c3nc(N4CCN(C)C(=O)C4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
• InChI: InChI=1S/C31H32F2N6O4S/c1-5-25(40)38-16-20-14-23(35-39(20)15-18(38)2)29-28(27-22(33)12-19(32)13-24(27)43-10-9-42-4)30-21(6-11-44-30)31(34-29)37-8-7-36(3)26(41)17-37/h5-6,11-14,18H,1,7-10,15-17H2,2-4H3
• InChIKey: FPGXFHSNQBFXAW-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 93.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	4.33
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 4-[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]-1-methylpiperazin-2-one?

The IUPAC name of 4-[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]-1-methylpiperazin-2-one (CID 169136503) is 4-[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]-1-methylpiperazin-2-one.

What is the SMILES notation for 4-[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]-1-methylpiperazin-2-one?

The canonical SMILES for 4-[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]-1-methylpiperazin-2-one is C=CC(=O)N1Cc2cc(-c3nc(N4CCN(C)C(=O)C4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C.

What is the InChIKey of 4-[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]-1-methylpiperazin-2-one?

The InChIKey is FPGXFHSNQBFXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O4S/c1-5-25(40)38-16-20-14-23(35-39(20)15-18(38)2)29-28(27-22(33)12-19(32)13-24(27)43-10-9-42-4)30-21(6-11-44-30)31(34-29)37-8-7-36(3)26(41)17-37/h5-6,11-14,18H,1,7-10,15-17H2,2-4H3.

What are the key properties of 4-[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]-1-methylpiperazin-2-one?

4-[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]-1-methylpiperazin-2-one has a molecular weight of 622.70 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]-1-methylpiperazin-2-one is sourced from PubChem (CID 169136503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).