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

C36H37F2N5O4S — CID 169135613

IUPAC1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc(OCCN(C)C)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
InChIInChI=1S/C36H37F2N5O4S/c1-6-31(44)42-12-13-43-29(22(42)2)21-28(40-43)35-33(32-27(38)19-24(37)20-30(32)47-17-16-45-5)36-26(11-18-48-36)34(39-35)23-7-9-25(10-8-23)46-15-14-41(3)4/h6-11,18-22H,1,12-17H2,2-5H3
InChIKeyXSFRJRIQRXLSQN-UHFFFAOYSA-N
MW673.79 g/mol
LogP6.83
Rot. Bonds12

About 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-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-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169135613) has the molecular formula C36H37F2N5O4S and a molecular weight of 673.79 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID169135613
Molecular FormulaC36H37F2N5O4S
Molecular Weight673.79 g/mol
Exact Mass673.25
IUPAC Name1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc(OCCN(C)C)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C
InChIInChI=1S/C36H37F2N5O4S/c1-6-31(44)42-12-13-43-29(22(42)2)21-28(40-43)35-33(32-27(38)19-24(37)20-30(32)47-17-16-45-5)36-26(11-18-48-36)34(39-35)23-7-9-25(10-8-23)46-15-14-41(3)4/h6-11,18-22H,1,12-17H2,2-5H3
InChIKeyXSFRJRIQRXLSQN-UHFFFAOYSA-N
XLogP6.83
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.79
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-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-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169135613) is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-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-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-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-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc(OCCN(C)C)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1C.
What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is XSFRJRIQRXLSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N5O4S/c1-6-31(44)42-12-13-43-29(22(42)2)21-28(40-43)35-33(32-27(38)19-24(37)20-30(32)47-17-16-45-5)36-26(11-18-48-36)34(39-35)23-7-9-25(10-8-23)46-15-14-41(3)4/h6-11,18-22H,1,12-17H2,2-5H3.
What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-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-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 673.79 g/mol, XLogP of 6.83, 12 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-[4-[2-(dimethylamino)ethoxy]phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169135613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).