ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate

C25H26ClF3N4O4 — CID 171524554

About ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate

ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate (PubChem CID 171524554) has the molecular formula C25H26ClF3N4O4 and a molecular weight of 538.95 g/mol. Its IUPAC name is ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate
• PubChem CID: 171524554
• Molecular Formula: C25H26ClF3N4O4
• Molecular Weight: 538.95 g/mol
• Exact Mass: 538.16
• IUPAC Name: ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cnc(NC2CN(C(=O)OC(C)(C)C)C2)c(F)c1C(C)(C#N)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C25H26ClF3N4O4/c1-6-36-22(34)14-9-31-21(32-13-10-33(11-13)23(35)37-24(2,3)4)20(29)17(14)25(5,12-30)15-7-8-16(27)18(26)19(15)28/h7-9,13H,6,10-11H2,1-5H3,(H,31,32)
• InChIKey: JISNKGOJIWEFEF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate?

The IUPAC name of ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate (CID 171524554) is ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate?

The canonical SMILES for ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(NC2CN(C(=O)OC(C)(C)C)C2)c(F)c1C(C)(C#N)c1ccc(F)c(Cl)c1F.

What is the InChIKey of ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate?

The InChIKey is JISNKGOJIWEFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O4/c1-6-36-22(34)14-9-31-21(32-13-10-33(11-13)23(35)37-24(2,3)4)20(29)17(14)25(5,12-30)15-7-8-16(27)18(26)19(15)28/h7-9,13H,6,10-11H2,1-5H3,(H,31,32).

What are the key properties of ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate?

ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 538.95 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 171524554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).