3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione

C37H41ClF2N8O5 — CID 163923329

IUPAC3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(Cl)c1CN1CCN(C(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)C(F)(F)C2)CC1
InChIInChI=1S/C37H41ClF2N8O5/c1-45-18-26(25-17-41-44-34(25)36(45)52)23-15-29(38)27(31(16-23)53-2)19-46-11-13-48(14-12-46)33(50)20-47-10-9-28(37(39,40)21-47)22-3-5-24(6-4-22)42-30-7-8-32(49)43-35(30)51/h3-6,15-18,28,30,42H,7-14,19-21H2,1-2H3,(H,41,44)(H,43,49,51)
InChIKeyRCICOJWZJFRJAO-UHFFFAOYSA-N
MW751.24 g/mol
LogP3.58
Rot. Bonds9

About 3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 163923329) has the molecular formula C37H41ClF2N8O5 and a molecular weight of 751.24 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID163923329
Molecular FormulaC37H41ClF2N8O5
Molecular Weight751.24 g/mol
Exact Mass750.29
IUPAC Name3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(Cl)c1CN1CCN(C(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)C(F)(F)C2)CC1
InChIInChI=1S/C37H41ClF2N8O5/c1-45-18-26(25-17-41-44-34(25)36(45)52)23-15-29(38)27(31(16-23)53-2)19-46-11-13-48(14-12-46)33(50)20-47-10-9-28(37(39,40)21-47)22-3-5-24(6-4-22)42-30-7-8-32(49)43-35(30)51/h3-6,15-18,28,30,42H,7-14,19-21H2,1-2H3,(H,41,44)(H,43,49,51)
InChIKeyRCICOJWZJFRJAO-UHFFFAOYSA-N
XLogP3.58
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.24
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]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-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione (CID 163923329) is 3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(Cl)c1CN1CCN(C(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)C(F)(F)C2)CC1.
What is the InChIKey of 3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is RCICOJWZJFRJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClF2N8O5/c1-45-18-26(25-17-41-44-34(25)36(45)52)23-15-29(38)27(31(16-23)53-2)19-46-11-13-48(14-12-46)33(50)20-47-10-9-28(37(39,40)21-47)22-3-5-24(6-4-22)42-30-7-8-32(49)43-35(30)51/h3-6,15-18,28,30,42H,7-14,19-21H2,1-2H3,(H,41,44)(H,43,49,51).
What are the key properties of 3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?
3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 751.24 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 163923329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).