1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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

C37H37F2N7O4S — CID 169133935

IUPAC1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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(-c4cncc(C(=O)N5CCN(C)CC5)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C37H37F2N7O4S/c1-5-31(47)45-11-12-46-29(22(45)2)19-28(42-46)35-33(32-27(39)17-25(38)18-30(32)50-14-13-49-4)36-26(6-15-51-36)34(41-35)23-16-24(21-40-20-23)37(48)44-9-7-43(3)8-10-44/h5-6,15-22H,1,7-14H2,2-4H3/t22-/m1/s1
InChIKeyCTTRVQQULKGGNK-JOCHJYFZSA-N
MW713.81 g/mol
LogP5.67
Rot. Bonds9

About 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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 169133935) has the molecular formula C37H37F2N7O4S and a molecular weight of 713.81 g/mol. Its IUPAC name is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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 CID169133935
Molecular FormulaC37H37F2N7O4S
Molecular Weight713.81 g/mol
Exact Mass713.26
IUPAC Name1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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(-c4cncc(C(=O)N5CCN(C)CC5)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C37H37F2N7O4S/c1-5-31(47)45-11-12-46-29(22(45)2)19-28(42-46)35-33(32-27(39)17-25(38)18-30(32)50-14-13-49-4)36-26(6-15-51-36)34(41-35)23-16-24(21-40-20-23)37(48)44-9-7-43(3)8-10-44/h5-6,15-22H,1,7-14H2,2-4H3/t22-/m1/s1
InChIKeyCTTRVQQULKGGNK-JOCHJYFZSA-N
XLogP5.67
TPSA105.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.81
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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 169133935) is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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(-c4cncc(C(=O)N5CCN(C)CC5)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.
What is the InChIKey of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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 CTTRVQQULKGGNK-JOCHJYFZSA-N. The full InChI is InChI=1S/C37H37F2N7O4S/c1-5-31(47)45-11-12-46-29(22(45)2)19-28(42-46)35-33(32-27(39)17-25(38)18-30(32)50-14-13-49-4)36-26(6-15-51-36)34(41-35)23-16-24(21-40-20-23)37(48)44-9-7-43(3)8-10-44/h5-6,15-22H,1,7-14H2,2-4H3/t22-/m1/s1.
What are the key properties of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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 713.81 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]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 169133935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).