1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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

C33H28F2N6O3S — CID 169134626

IUPAC1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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(-c4ccc5cnn(C)c5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2C1C
InChIInChI=1S/C33H28F2N6O3S/c1-4-28(43)40-8-9-41-25(18(40)2)16-24(38-41)32-30(29-23(35)14-21(34)15-27(29)44-11-10-42)33-22(7-12-45-33)31(37-32)19-5-6-20-17-36-39(3)26(20)13-19/h4-7,12-18,42H,1,8-11H2,2-3H3
InChIKeyVSDSOHINHLCONJ-UHFFFAOYSA-N
MW626.69 g/mol
LogP6.12
Rot. Bonds7

About 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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 169134626) has the molecular formula C33H28F2N6O3S and a molecular weight of 626.69 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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 CID169134626
Molecular FormulaC33H28F2N6O3S
Molecular Weight626.69 g/mol
Exact Mass626.19
IUPAC Name1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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(-c4ccc5cnn(C)c5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2C1C
InChIInChI=1S/C33H28F2N6O3S/c1-4-28(43)40-8-9-41-25(18(40)2)16-24(38-41)32-30(29-23(35)14-21(34)15-27(29)44-11-10-42)33-22(7-12-45-33)31(37-32)19-5-6-20-17-36-39(3)26(20)13-19/h4-7,12-18,42H,1,8-11H2,2-3H3
InChIKeyVSDSOHINHLCONJ-UHFFFAOYSA-N
XLogP6.12
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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 169134626) is 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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(-c4ccc5cnn(C)c5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2C1C.
What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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 VSDSOHINHLCONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6O3S/c1-4-28(43)40-8-9-41-25(18(40)2)16-24(38-41)32-30(29-23(35)14-21(34)15-27(29)44-11-10-42)33-22(7-12-45-33)31(37-32)19-5-6-20-17-36-39(3)26(20)13-19/h4-7,12-18,42H,1,8-11H2,2-3H3.
What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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 626.69 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 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-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)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 169134626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).