methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate

C29H34ClFN4O6 — CID 129264215

IUPACmethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(/C=C/c3ccnc(Cl)c3F)nc2c1C
InChIInChI=1S/C29H34ClFN4O6/c1-17-19(25(36)39-8)12-15-34-21(20(33-24(17)34)10-9-18-11-14-32-23(30)22(18)31)13-16-35(26(37)40-28(2,3)4)27(38)41-29(5,6)7/h9-12,14-15H,13,16H2,1-8H3/b10-9+
InChIKeyFUCWHFIIPBXFHL-MDZDMXLPSA-N
MW589.06 g/mol
LogP6.50
Rot. Bonds6

About methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate

methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 129264215) has the molecular formula C29H34ClFN4O6 and a molecular weight of 589.06 g/mol. Its IUPAC name is methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate
PubChem CID129264215
Molecular FormulaC29H34ClFN4O6
Molecular Weight589.06 g/mol
Exact Mass588.22
IUPAC Namemethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(/C=C/c3ccnc(Cl)c3F)nc2c1C
InChIInChI=1S/C29H34ClFN4O6/c1-17-19(25(36)39-8)12-15-34-21(20(33-24(17)34)10-9-18-11-14-32-23(30)22(18)31)13-16-35(26(37)40-28(2,3)4)27(38)41-29(5,6)7/h9-12,14-15H,13,16H2,1-8H3/b10-9+
InChIKeyFUCWHFIIPBXFHL-MDZDMXLPSA-N
XLogP6.50
TPSA112.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.06
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate?
The IUPAC name of methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate (CID 129264215) is methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(/C=C/c3ccnc(Cl)c3F)nc2c1C.
What is the InChIKey of methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is FUCWHFIIPBXFHL-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H34ClFN4O6/c1-17-19(25(36)39-8)12-15-34-21(20(33-24(17)34)10-9-18-11-14-32-23(30)22(18)31)13-16-35(26(37)40-28(2,3)4)27(38)41-29(5,6)7/h9-12,14-15H,13,16H2,1-8H3/b10-9+.
What are the key properties of methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate?
methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 589.06 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 129264215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).