tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate

C48H51F10N5O9 — CID 161015018

About tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate

tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (PubChem CID 161015018) has the molecular formula C48H51F10N5O9 and a molecular weight of 1031.94 g/mol. Its IUPAC name is tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
• PubChem CID: 161015018
• Molecular Formula: C48H51F10N5O9
• Molecular Weight: 1031.94 g/mol
• Exact Mass: 1031.35
• IUPAC Name: tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N(CC1CCc2c(-c3ccc(F)cc3F)cc(C(N)=O)nc2O1)CC(F)(F)F.CCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)OC(CN(CC(F)(F)F)C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C25H27F5N2O5.C23H24F5N3O4/c1-5-35-22(33)20-11-18(16-8-6-14(26)10-19(16)27)17-9-7-15(36-21(17)31-20)12-32(13-25(28,29)30)23(34)37-24(2,3)4;1-22(2,3)35-21(33)31(11-23(26,27)28)10-13-5-7-15-16(14-6-4-12(24)8-17(14)25)9-18(19(29)32)30-20(15)34-13/h6,8,10-11,15H,5,7,9,12-13H2,1-4H3;4,6,8-9,13H,5,7,10-11H2,1-3H3,(H2,29,32)
• InChIKey: TXPNXTTWWICUSM-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 172.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.94
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?

The IUPAC name of tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (CID 161015018) is tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.

What is the SMILES notation for tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?

The canonical SMILES for tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is CC(C)(C)OC(=O)N(CC1CCc2c(-c3ccc(F)cc3F)cc(C(N)=O)nc2O1)CC(F)(F)F.CCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)OC(CN(CC(F)(F)F)C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?

The InChIKey is TXPNXTTWWICUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N2O5.C23H24F5N3O4/c1-5-35-22(33)20-11-18(16-8-6-14(26)10-19(16)27)17-9-7-15(36-21(17)31-20)12-32(13-25(28,29)30)23(34)37-24(2,3)4;1-22(2,3)35-21(33)31(11-23(26,27)28)10-13-5-7-15-16(14-6-4-12(24)8-17(14)25)9-18(19(29)32)30-20(15)34-13/h6,8,10-11,15H,5,7,9,12-13H2,1-4H3;4,6,8-9,13H,5,7,10-11H2,1-3H3,(H2,29,32).

What are the key properties of tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?

tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate has a molecular weight of 1031.94 g/mol, XLogP of 10.32, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[7-carbamoyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)carbamate;ethyl 5-(2,4-difluorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 161015018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).