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

C33H36F2N6O4S — CID 169136369

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

2-[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]azetidin-3-yl]-N,N-dimethylacetamide (PubChem CID 169136369) has the molecular formula C33H36F2N6O4S and a molecular weight of 650.75 g/mol. Its IUPAC name is 2-[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]azetidin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]azetidin-3-yl]-N,N-dimethylacetamide
• PubChem CID: 169136369
• Molecular Formula: C33H36F2N6O4S
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.25
• IUPAC Name: 2-[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]azetidin-3-yl]-N,N-dimethylacetamide
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(N4CC(CC(=O)N(C)C)C4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
• InChI: InChI=1S/C33H36F2N6O4S/c1-6-27(42)40-8-9-41-25(19(40)2)16-24(37-41)31-30(29-23(35)14-21(34)15-26(29)45-11-10-44-5)32-22(7-12-46-32)33(36-31)39-17-20(18-39)13-28(43)38(3)4/h6-7,12,14-16,19-20H,1,8-11,13,17-18H2,2-5H3
• InChIKey: LWNIPBWHULAOIE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 93.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	5.13
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 2-[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]azetidin-3-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]azetidin-3-yl]-N,N-dimethylacetamide (CID 169136369) is 2-[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]azetidin-3-yl]-N,N-dimethylacetamide.

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

The canonical SMILES for 2-[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]azetidin-3-yl]-N,N-dimethylacetamide is C=CC(=O)N1CCn2nc(-c3nc(N4CC(CC(=O)N(C)C)C4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C.

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

The InChIKey is LWNIPBWHULAOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N6O4S/c1-6-27(42)40-8-9-41-25(19(40)2)16-24(37-41)31-30(29-23(35)14-21(34)15-26(29)45-11-10-44-5)32-22(7-12-46-32)33(36-31)39-17-20(18-39)13-28(43)38(3)4/h6-7,12,14-16,19-20H,1,8-11,13,17-18H2,2-5H3.

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

2-[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]azetidin-3-yl]-N,N-dimethylacetamide has a molecular weight of 650.75 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]azetidin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 169136369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).