methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate

C29H32ClFN6O2 — CID 154933491

About methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate

methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate (PubChem CID 154933491) has the molecular formula C29H32ClFN6O2 and a molecular weight of 551.07 g/mol. Its IUPAC name is methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate
• PubChem CID: 154933491
• Molecular Formula: C29H32ClFN6O2
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.23
• IUPAC Name: methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate
• SMILES: COC(=O)CC1CNCCC1CCCCNc1cnc2ccc(-c3[nH]cnc3-c3cc(Cl)ccc3F)nc2c1
• InChI: InChI=1S/C29H32ClFN6O2/c1-39-27(38)12-19-15-32-11-9-18(19)4-2-3-10-33-21-14-26-24(34-16-21)7-8-25(37-26)29-28(35-17-36-29)22-13-20(30)5-6-23(22)31/h5-8,13-14,16-19,32-33H,2-4,9-12,15H2,1H3,(H,35,36)
• InChIKey: LGJHUEYCMAOILW-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.07
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate?

The IUPAC name of methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate (CID 154933491) is methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate?

The canonical SMILES for methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate is COC(=O)CC1CNCCC1CCCCNc1cnc2ccc(-c3[nH]cnc3-c3cc(Cl)ccc3F)nc2c1.

What is the InChIKey of methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate?

The InChIKey is LGJHUEYCMAOILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O2/c1-39-27(38)12-19-15-32-11-9-18(19)4-2-3-10-33-21-14-26-24(34-16-21)7-8-25(37-26)29-28(35-17-36-29)22-13-20(30)5-6-23(22)31/h5-8,13-14,16-19,32-33H,2-4,9-12,15H2,1H3,(H,35,36).

What are the key properties of methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate?

methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate has a molecular weight of 551.07 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]butyl]piperidin-3-yl]acetate is sourced from PubChem (CID 154933491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).