3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C37H39ClF3N7O4 — CID 164720319

IUPAC3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)c(Cl)cc1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
InChIInChI=1S/C37H39ClF3N7O4/c1-45-20-27(24-7-9-42-18-26(24)36(45)51)25-17-32(52-2)22(15-28(25)38)19-46-10-8-33(37(40,41)21-46)48-13-11-47(12-14-48)31-5-3-23(16-29(31)39)43-30-4-6-34(49)44-35(30)50/h3,5,7,9,15-18,20,30,33,43H,4,6,8,10-14,19,21H2,1-2H3,(H,44,49,50)
InChIKeyVZXULQNINGJQBF-UHFFFAOYSA-N
MW738.21 g/mol
LogP4.65
Rot. Bonds8

About 3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 164720319) has the molecular formula C37H39ClF3N7O4 and a molecular weight of 738.21 g/mol. Its IUPAC name is 3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID164720319
Molecular FormulaC37H39ClF3N7O4
Molecular Weight738.21 g/mol
Exact Mass737.27
IUPAC Name3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)c(Cl)cc1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
InChIInChI=1S/C37H39ClF3N7O4/c1-45-20-27(24-7-9-42-18-26(24)36(45)51)25-17-32(52-2)22(15-28(25)38)19-46-10-8-33(37(40,41)21-46)48-13-11-47(12-14-48)31-5-3-23(16-29(31)39)43-30-4-6-34(49)44-35(30)50/h3,5,7,9,15-18,20,30,33,43H,4,6,8,10-14,19,21H2,1-2H3,(H,44,49,50)
InChIKeyVZXULQNINGJQBF-UHFFFAOYSA-N
XLogP4.65
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.21
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 164720319) is 3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)c(Cl)cc1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.
What is the InChIKey of 3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is VZXULQNINGJQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClF3N7O4/c1-45-20-27(24-7-9-42-18-26(24)36(45)51)25-17-32(52-2)22(15-28(25)38)19-46-10-8-33(37(40,41)21-46)48-13-11-47(12-14-48)31-5-3-23(16-29(31)39)43-30-4-6-34(49)44-35(30)50/h3,5,7,9,15-18,20,30,33,43H,4,6,8,10-14,19,21H2,1-2H3,(H,44,49,50).
What are the key properties of 3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 738.21 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1-[[5-chloro-2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 164720319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).