methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate

C32H33ClFN7O5 — CID 171504527

About methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate

methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate (PubChem CID 171504527) has the molecular formula C32H33ClFN7O5 and a molecular weight of 650.11 g/mol. Its IUPAC name is methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate
• PubChem CID: 171504527
• Molecular Formula: C32H33ClFN7O5
• Molecular Weight: 650.11 g/mol
• Exact Mass: 649.22
• IUPAC Name: methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate
• SMILES: COC(=O)c1ccc(-c2nccc3[nH]c(=O)c(-c4nc5c(N(C)CCCN(C)C(=O)OC(C)(C)C)nc(Cl)cc5[nH]4)cc23)c(F)c1
• InChI: InChI=1S/C32H33ClFN7O5/c1-32(2,3)46-31(44)41(5)13-7-12-40(4)28-26-23(16-24(33)38-28)36-27(39-26)20-15-19-22(37-29(20)42)10-11-35-25(19)18-9-8-17(14-21(18)34)30(43)45-6/h8-11,14-16H,7,12-13H2,1-6H3,(H,36,39)(H,37,42)
• InChIKey: OQXYWBVZFBGQLR-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 146.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.11
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate?

The IUPAC name of methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate (CID 171504527) is methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate.

What is the SMILES notation for methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate?

The canonical SMILES for methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nccc3[nH]c(=O)c(-c4nc5c(N(C)CCCN(C)C(=O)OC(C)(C)C)nc(Cl)cc5[nH]4)cc23)c(F)c1.

What is the InChIKey of methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate?

The InChIKey is OQXYWBVZFBGQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O5/c1-32(2,3)46-31(44)41(5)13-7-12-40(4)28-26-23(16-24(33)38-28)36-27(39-26)20-15-19-22(37-29(20)42)10-11-35-25(19)18-9-8-17(14-21(18)34)30(43)45-6/h8-11,14-16H,7,12-13H2,1-6H3,(H,36,39)(H,37,42).

What are the key properties of methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate?

methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate has a molecular weight of 650.11 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[6-chloro-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-1H-imidazo[4,5-c]pyridin-2-yl]-2-oxo-1H-1,6-naphthyridin-5-yl]-3-fluorobenzoate is sourced from PubChem (CID 171504527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).