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

C33H28F2N6O4S — CID 169133898

IUPAC3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4cnc5c(c4)CNC5=O)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
InChIInChI=1S/C33H28F2N6O4S/c1-4-26(42)40-16-21-12-24(39-41(21)15-17(40)2)31-28(27-23(35)10-20(34)11-25(27)45-7-6-44-3)32-22(5-8-46-32)29(38-31)18-9-19-14-37-33(43)30(19)36-13-18/h4-5,8-13,17H,1,6-7,14-16H2,2-3H3,(H,37,43)
InChIKeyBTVTWPVXQASXJM-UHFFFAOYSA-N
MW642.69 g/mol
LogP5.35
Rot. Bonds8

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

3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one (PubChem CID 169133898) has the molecular formula C33H28F2N6O4S and a molecular weight of 642.69 g/mol. Its IUPAC name is 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
PubChem CID169133898
Molecular FormulaC33H28F2N6O4S
Molecular Weight642.69 g/mol
Exact Mass642.19
IUPAC Name3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4cnc5c(c4)CNC5=O)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
InChIInChI=1S/C33H28F2N6O4S/c1-4-26(42)40-16-21-12-24(39-41(21)15-17(40)2)31-28(27-23(35)10-20(34)11-25(27)45-7-6-44-3)32-22(5-8-46-32)29(38-31)18-9-19-14-37-33(43)30(19)36-13-18/h4-5,8-13,17H,1,6-7,14-16H2,2-3H3,(H,37,43)
InChIKeyBTVTWPVXQASXJM-UHFFFAOYSA-N
XLogP5.35
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 55.35
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one (CID 169133898) is 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one is C=CC(=O)N1Cc2cc(-c3nc(-c4cnc5c(c4)CNC5=O)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C.
What is the InChIKey of 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one?
The InChIKey is BTVTWPVXQASXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6O4S/c1-4-26(42)40-16-21-12-24(39-41(21)15-17(40)2)31-28(27-23(35)10-20(34)11-25(27)45-7-6-44-3)32-22(5-8-46-32)29(38-31)18-9-19-14-37-33(43)30(19)36-13-18/h4-5,8-13,17H,1,6-7,14-16H2,2-3H3,(H,37,43).
What are the key properties of 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one?
3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one has a molecular weight of 642.69 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 169133898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).