3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione

C38H39ClF2N6O5 — CID 164720342

About 3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 164720342) has the molecular formula C38H39ClF2N6O5 and a molecular weight of 733.22 g/mol. Its IUPAC name is 3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164720342
• Molecular Formula: C38H39ClF2N6O5
• Molecular Weight: 733.22 g/mol
• Exact Mass: 732.26
• IUPAC Name: 3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1C(=O)N1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)C(F)(F)C2)CC1
• InChI: InChI=1S/C38H39ClF2N6O5/c1-45-20-28(26-9-13-42-19-27(26)36(45)50)23-17-30(39)34(32(18-23)52-2)37(51)46-14-10-25(11-15-46)47-16-12-29(38(40,41)21-47)22-3-5-24(6-4-22)43-31-7-8-33(48)44-35(31)49/h3-6,9,13,17-20,25,29,31,43H,7-8,10-12,14-16,21H2,1-2H3,(H,44,48,49)
• InChIKey: SEJFVCRUFSYUMO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.22
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione (CID 164720342) is 3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1C(=O)N1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)C(F)(F)C2)CC1.

What is the InChIKey of 3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is SEJFVCRUFSYUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClF2N6O5/c1-45-20-28(26-9-13-42-19-27(26)36(45)50)23-17-30(39)34(32(18-23)52-2)37(51)46-14-10-25(11-15-46)47-16-12-29(38(40,41)21-47)22-3-5-24(6-4-22)43-31-7-8-33(48)44-35(31)49/h3-6,9,13,17-20,25,29,31,43H,7-8,10-12,14-16,21H2,1-2H3,(H,44,48,49).

What are the key properties of 3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 733.22 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).