6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one

C34H29F2N5O4S — CID 169133926

IUPAC6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)C(=O)N(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)nn2C[C@H]1C
InChIInChI=1S/C34H29F2N5O4S/c1-4-28(43)40-17-22-14-26(38-41(22)15-18(40)2)32-30(29-25(36)12-21(35)13-27(29)45-9-8-42)33-23(7-10-46-33)31(37-32)19-5-6-20-16-39(3)34(44)24(20)11-19/h4-7,10-14,18,42H,1,8-9,15-17H2,2-3H3/t18-/m1/s1
InChIKeyZOKREJLPYNAICL-GOSISDBHSA-N
MW641.70 g/mol
LogP5.65
Rot. Bonds7

About 6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one

6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 169133926) has the molecular formula C34H29F2N5O4S and a molecular weight of 641.70 g/mol. Its IUPAC name is 6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one
PubChem CID169133926
Molecular FormulaC34H29F2N5O4S
Molecular Weight641.70 g/mol
Exact Mass641.19
IUPAC Name6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)C(=O)N(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)nn2C[C@H]1C
InChIInChI=1S/C34H29F2N5O4S/c1-4-28(43)40-17-22-14-26(38-41(22)15-18(40)2)32-30(29-25(36)12-21(35)13-27(29)45-9-8-42)33-23(7-10-46-33)31(37-32)19-5-6-20-16-39(3)34(44)24(20)11-19/h4-7,10-14,18,42H,1,8-9,15-17H2,2-3H3/t18-/m1/s1
InChIKeyZOKREJLPYNAICL-GOSISDBHSA-N
XLogP5.65
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-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 6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one (CID 169133926) is 6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one is C=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)C(=O)N(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)nn2C[C@H]1C.
What is the InChIKey of 6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one?
The InChIKey is ZOKREJLPYNAICL-GOSISDBHSA-N. The full InChI is InChI=1S/C34H29F2N5O4S/c1-4-28(43)40-17-22-14-26(38-41(22)15-18(40)2)32-30(29-25(36)12-21(35)13-27(29)45-9-8-42)33-23(7-10-46-33)31(37-32)19-5-6-20-16-39(3)34(44)24(20)11-19/h4-7,10-14,18,42H,1,8-9,15-17H2,2-3H3/t18-/m1/s1.
What are the key properties of 6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one?
6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 641.70 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 169133926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).