tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde

C115H128Cl3F6N23O12 — CID 163513610

About tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde

tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 163513610) has the molecular formula C115H128Cl3F6N23O12 and a molecular weight of 2244.78 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 163513610
• Molecular Formula: C115H128Cl3F6N23O12
• Molecular Weight: 2244.78 g/mol
• Exact Mass: 2241.91
• IUPAC Name: tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: CN(C/C=C/C(=O)O)C(=O)OC(C)(C)C.O=CC(F)(F)F.[C-]#[N+]c1c(N2CCCCC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CN(C)C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CNC)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
• InChI: InChI=1S/C39H44ClFN8O4.C34H36ClFN8O2.C30H30ClFN6O.C10H17NO4.C2HF3O/c1-23(2)30-35(31(24(3)4)44-22-43-30)49-36-26(21-27(40)32(45-36)25-13-10-11-14-28(25)41)34(33(42-8)37(49)51)48-19-17-47(18-20-48)29(50)15-12-16-46(9)38(52)53-39(5,6)7;1-20(2)27-32(28(21(3)4)40-19-39-27)44-33-23(18-24(35)29(41-33)22-10-7-8-11-25(22)36)31(30(38-6)34(44)46)43-16-14-42(15-17-43)26(45)12-9-13-37-5;1-17(2)23-28(24(18(3)4)35-16-34-23)38-29-20(15-21(31)25(36-29)19-11-7-8-12-22(19)32)27(26(33-5)30(38)39)37-13-9-6-10-14-37;1-10(2,3)15-9(14)11(4)7-5-6-8(12)13;3-2(4,5)1-6/h10-15,21-24H,16-20H2,1-7,9H3;7-12,18-21,37H,13-17H2,1-5H3;7-8,11-12,15-18H,6,9-10,13-14H2,1-4H3;5-6H,7H2,1-4H3,(H,12,13);1H/b15-12+;12-9+;;6-5+
• InChIKey: DEUROYPDDGTHJV-MGOQBPJWSA-N
• XLogP: 23.03
• TPSA: 370.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2244.78
LogP ≤ 5	23.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde (CID 163513610) is tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde is CN(C/C=C/C(=O)O)C(=O)OC(C)(C)C.O=CC(F)(F)F.[C-]#[N+]c1c(N2CCCCC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CN(C)C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CNC)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.

What is the InChIKey of tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is DEUROYPDDGTHJV-MGOQBPJWSA-N. The full InChI is InChI=1S/C39H44ClFN8O4.C34H36ClFN8O2.C30H30ClFN6O.C10H17NO4.C2HF3O/c1-23(2)30-35(31(24(3)4)44-22-43-30)49-36-26(21-27(40)32(45-36)25-13-10-11-14-28(25)41)34(33(42-8)37(49)51)48-19-17-47(18-20-48)29(50)15-12-16-46(9)38(52)53-39(5,6)7;1-20(2)27-32(28(21(3)4)40-19-39-27)44-33-23(18-24(35)29(41-33)22-10-7-8-11-25(22)36)31(30(38-6)34(44)46)43-16-14-42(15-17-43)26(45)12-9-13-37-5;1-17(2)23-28(24(18(3)4)35-16-34-23)38-29-20(15-21(31)25(36-29)19-11-7-8-12-22(19)32)27(26(33-5)30(38)39)37-13-9-6-10-14-37;1-10(2,3)15-9(14)11(4)7-5-6-8(12)13;3-2(4,5)1-6/h10-15,21-24H,16-20H2,1-7,9H3;7-12,18-21,37H,13-17H2,1-5H3;7-8,11-12,15-18H,6,9-10,13-14H2,1-4H3;5-6H,7H2,1-4H3,(H,12,13);1H/b15-12+;12-9+;;6-5+;.

What are the key properties of tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde?

tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 2244.78 g/mol, XLogP of 23.03, 24 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-4-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-piperidin-1-yl-1,8-naphthyridin-2-one;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 163513610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).