3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione

C38H44F2N8O6 — CID 164720576

IUPAC3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCC(c3c(F)cc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C38H44F2N8O6/c1-45-19-26(25-18-41-44-36(25)38(45)52)23-14-31(53-2)27(32(15-23)54-3)20-47-10-12-48(13-11-47)34(50)21-46-8-6-22(7-9-46)35-28(39)16-24(17-29(35)40)42-30-4-5-33(49)43-37(30)51/h14-19,22,30,42H,4-13,20-21H2,1-3H3,(H,41,44)(H,43,49,51)
InChIKeyQKBSSVYHQIWFFY-UHFFFAOYSA-N
MW746.82 g/mol
LogP2.96
Rot. Bonds10

About 3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione (PubChem CID 164720576) has the molecular formula C38H44F2N8O6 and a molecular weight of 746.82 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione
PubChem CID164720576
Molecular FormulaC38H44F2N8O6
Molecular Weight746.82 g/mol
Exact Mass746.34
IUPAC Name3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCC(c3c(F)cc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C38H44F2N8O6/c1-45-19-26(25-18-41-44-36(25)38(45)52)23-14-31(53-2)27(32(15-23)54-3)20-47-10-12-48(13-11-47)34(50)21-46-8-6-22(7-9-46)35-28(39)16-24(17-29(35)40)42-30-4-5-33(49)43-37(30)51/h14-19,22,30,42H,4-13,20-21H2,1-3H3,(H,41,44)(H,43,49,51)
InChIKeyQKBSSVYHQIWFFY-UHFFFAOYSA-N
XLogP2.96
TPSA154.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.82
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione (CID 164720576) is 3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCC(c3c(F)cc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.
What is the InChIKey of 3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione?
The InChIKey is QKBSSVYHQIWFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2N8O6/c1-45-19-26(25-18-41-44-36(25)38(45)52)23-14-31(53-2)27(32(15-23)54-3)20-47-10-12-48(13-11-47)34(50)21-46-8-6-22(7-9-46)35-28(39)16-24(17-29(35)40)42-30-4-5-33(49)43-37(30)51/h14-19,22,30,42H,4-13,20-21H2,1-3H3,(H,41,44)(H,43,49,51).
What are the key properties of 3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione?
3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione has a molecular weight of 746.82 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 164720576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).