1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C35H39F2N5O3S — CID 170112338

About 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-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-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 170112338) has the molecular formula C35H39F2N5O3S and a molecular weight of 647.79 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-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-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 170112338
• Molecular Formula: C35H39F2N5O3S
• Molecular Weight: 647.79 g/mol
• Exact Mass: 647.27
• IUPAC Name: 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2cc(-c3nc(C45CC(CN(C)C)C(C4)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
• InChI: InChI=1S/C35H39F2N5O3S/c1-6-29(43)41-19-24-13-27(39-42(24)17-20(41)2)32-31(30-26(37)11-23(36)12-28(30)45-9-8-44-5)33-25(7-10-46-33)34(38-32)35-14-21(15-35)22(16-35)18-40(3)4/h6-7,10-13,20-22H,1,8-9,14-19H2,2-5H3
• InChIKey: JMOTXSIMYODANZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.79
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-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-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 170112338) is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-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-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-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-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(-c3nc(C45CC(CN(C)C)C(C4)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C.

What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The InChIKey is JMOTXSIMYODANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N5O3S/c1-6-29(43)41-19-24-13-27(39-42(24)17-20(41)2)32-31(30-26(37)11-23(36)12-28(30)45-9-8-44-5)33-25(7-10-46-33)34(38-32)35-14-21(15-35)22(16-35)18-40(3)4/h6-7,10-13,20-22H,1,8-9,14-19H2,2-5H3.

What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-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-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 647.79 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-[(dimethylamino)methyl]-1-bicyclo[2.1.1]hexanyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 170112338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).