tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C75H81Cl2F5N16O8 — CID 175965293

About tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175965293) has the molecular formula C75H81Cl2F5N16O8 and a molecular weight of 1500.47 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 175965293
• Molecular Formula: C75H81Cl2F5N16O8
• Molecular Weight: 1500.47 g/mol
• Exact Mass: 1498.57
• IUPAC Name: tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1ncnc(C(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)/C=C/CN(C)C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc21.CNC/C=C/C(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H44ClFN8O4.C34H36ClFN8O2.C2HF3O2/c1-23(2)31-35(32(24(3)4)44-22-43-31)49-36-26(20-28(40)33(45-36)25-12-9-10-13-29(25)41)34(27(21-42)37(49)51)48-18-16-47(17-19-48)30(50)14-11-15-46(8)38(52)53-39(5,6)7;1-20(2)28-32(29(21(3)4)40-19-39-28)44-33-23(17-25(35)30(41-33)22-9-6-7-10-26(22)36)31(24(18-37)34(44)46)43-15-13-42(14-16-43)27(45)11-8-12-38-5;3-2(4,5)1(6)7/h9-14,20,22-24H,15-19H2,1-8H3;6-11,17,19-21,38H,12-16H2,1-5H3;(H,6,7)/b14-11+;11-8+
• InChIKey: BSYFPSXGTPLXHE-DKCDGFERSA-N
• XLogP: 12.64
• TPSA: 294.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.47
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 175965293) is tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is CC(C)c1ncnc(C(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)/C=C/CN(C)C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc21.CNC/C=C/C(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is BSYFPSXGTPLXHE-DKCDGFERSA-N. The full InChI is InChI=1S/C39H44ClFN8O4.C34H36ClFN8O2.C2HF3O2/c1-23(2)31-35(32(24(3)4)44-22-43-31)49-36-26(20-28(40)33(45-36)25-12-9-10-13-29(25)41)34(27(21-42)37(49)51)48-18-16-47(17-19-48)30(50)14-11-15-46(8)38(52)53-39(5,6)7;1-20(2)28-32(29(21(3)4)40-19-39-28)44-33-23(17-25(35)30(41-33)22-9-6-7-10-26(22)36)31(24(18-37)34(44)46)43-15-13-42(14-16-43)27(45)11-8-12-38-5;3-2(4,5)1(6)7/h9-14,20,22-24H,15-19H2,1-8H3;6-11,17,19-21,38H,12-16H2,1-5H3;(H,6,7)/b14-11+;11-8+;.

What are the key properties of tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 1500.47 g/mol, XLogP of 12.64, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-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)-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175965293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).