3-[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]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

C33H34F2N6O4S — CID 176702674

About 3-[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]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

3-[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]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 176702674) has the molecular formula C33H34F2N6O4S and a molecular weight of 648.74 g/mol. Its IUPAC name is 3-[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]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

• Compound Name: 3-[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]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• PubChem CID: 176702674
• Molecular Formula: C33H34F2N6O4S
• Molecular Weight: 648.74 g/mol
• Exact Mass: 648.23
• IUPAC Name: 3-[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]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(N4CC5C(C4)C5C(=O)NC)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
• InChI: InChI=1S/C33H34F2N6O4S/c1-5-26(42)40-7-8-41-24(17(40)2)14-23(38-41)30-29(28-22(35)12-18(34)13-25(28)45-10-9-44-4)31-19(6-11-46-31)32(37-30)39-15-20-21(16-39)27(20)33(43)36-3/h5-6,11-14,17,20-21,27H,1,7-10,15-16H2,2-4H3,(H,36,43)
• InChIKey: VMZICKFCHMSCAV-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.74
LogP ≤ 5	4.65
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-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The IUPAC name of 3-[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]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 176702674) is 3-[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]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide.

What is the SMILES notation for 3-[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]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The canonical SMILES for 3-[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]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide is C=CC(=O)N1CCn2nc(-c3nc(N4CC5C(C4)C5C(=O)NC)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C.

What is the InChIKey of 3-[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]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The InChIKey is VMZICKFCHMSCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O4S/c1-5-26(42)40-7-8-41-24(17(40)2)14-23(38-41)30-29(28-22(35)12-18(34)13-25(28)45-10-9-44-4)31-19(6-11-46-31)32(37-30)39-15-20-21(16-39)27(20)33(43)36-3/h5-6,11-14,17,20-21,27H,1,7-10,15-16H2,2-4H3,(H,36,43).

What are the key properties of 3-[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]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide?

3-[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]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 648.74 g/mol, XLogP of 4.65, 9 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-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 176702674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).