3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione

C42H45F2N5O5S — CID 164953188

IUPAC3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CN1CCc2c(CN3CCC(c4ccc(CC5CCC(=O)NC5=O)cc4)C(F)(F)C3)csc2C1
InChIInChI=1S/C42H45F2N5O5S/c1-47-20-33(31-17-45-18-32(31)41(47)52)28-15-36(53-2)34(37(16-28)54-3)21-48-12-10-30-29(23-55-38(30)22-48)19-49-13-11-35(42(43,44)24-49)26-6-4-25(5-7-26)14-27-8-9-39(50)46-40(27)51/h4-7,15-17,20,23,27,35H,8-14,18-19,21-22,24H2,1-3H3,(H,46,50,51)
InChIKeyAUTDVLHMRDNMHP-UHFFFAOYSA-N
MW769.91 g/mol
LogP5.84
Rot. Bonds10

About 3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione

3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione (PubChem CID 164953188) has the molecular formula C42H45F2N5O5S and a molecular weight of 769.91 g/mol. Its IUPAC name is 3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione
PubChem CID164953188
Molecular FormulaC42H45F2N5O5S
Molecular Weight769.91 g/mol
Exact Mass769.31
IUPAC Name3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CN1CCc2c(CN3CCC(c4ccc(CC5CCC(=O)NC5=O)cc4)C(F)(F)C3)csc2C1
InChIInChI=1S/C42H45F2N5O5S/c1-47-20-33(31-17-45-18-32(31)41(47)52)28-15-36(53-2)34(37(16-28)54-3)21-48-12-10-30-29(23-55-38(30)22-48)19-49-13-11-35(42(43,44)24-49)26-6-4-25(5-7-26)14-27-8-9-39(50)46-40(27)51/h4-7,15-17,20,23,27,35H,8-14,18-19,21-22,24H2,1-3H3,(H,46,50,51)
InChIKeyAUTDVLHMRDNMHP-UHFFFAOYSA-N
XLogP5.84
TPSA105.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.91
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione?
The IUPAC name of 3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione (CID 164953188) is 3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione?
The canonical SMILES for 3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CN1CCc2c(CN3CCC(c4ccc(CC5CCC(=O)NC5=O)cc4)C(F)(F)C3)csc2C1.
What is the InChIKey of 3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione?
The InChIKey is AUTDVLHMRDNMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N5O5S/c1-47-20-33(31-17-45-18-32(31)41(47)52)28-15-36(53-2)34(37(16-28)54-3)21-48-12-10-30-29(23-55-38(30)22-48)19-49-13-11-35(42(43,44)24-49)26-6-4-25(5-7-26)14-27-8-9-39(50)46-40(27)51/h4-7,15-17,20,23,27,35H,8-14,18-19,21-22,24H2,1-3H3,(H,46,50,51).
What are the key properties of 3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione?
3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione has a molecular weight of 769.91 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[[6-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]phenyl]methyl]piperidine-2,6-dione is sourced from PubChem (CID 164953188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).