methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate

C26H27ClF3N5O4 — CID 86714221

About methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate

methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate (PubChem CID 86714221) has the molecular formula C26H27ClF3N5O4 and a molecular weight of 565.98 g/mol. Its IUPAC name is methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate
• PubChem CID: 86714221
• Molecular Formula: C26H27ClF3N5O4
• Molecular Weight: 565.98 g/mol
• Exact Mass: 565.17
• IUPAC Name: methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate
• SMILES: COC(=O)c1cnc2ccc(Cl)nc2c1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H27ClF3N5O4/c1-25(2,3)39-24(37)35-11-9-34(10-12-35)19-7-5-15(13-17(19)26(28,29)30)32-21-16(23(36)38-4)14-31-18-6-8-20(27)33-22(18)21/h5-8,13-14H,9-12H2,1-4H3,(H,31,32)
• InChIKey: BDBNRIOHJYIMQP-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.98
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate?

The IUPAC name of methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate (CID 86714221) is methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate.

What is the SMILES notation for methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate?

The canonical SMILES for methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate is COC(=O)c1cnc2ccc(Cl)nc2c1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1.

What is the InChIKey of methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate?

The InChIKey is BDBNRIOHJYIMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O4/c1-25(2,3)39-24(37)35-11-9-34(10-12-35)19-7-5-15(13-17(19)26(28,29)30)32-21-16(23(36)38-4)14-31-18-6-8-20(27)33-22(18)21/h5-8,13-14H,9-12H2,1-4H3,(H,31,32).

What are the key properties of methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate?

methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate has a molecular weight of 565.98 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 86714221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).