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

C28H32ClFN4O6 — CID 129264217

IUPACmethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[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)nc2c1
InChIInChI=1S/C28H32ClFN4O6/c1-27(2,3)39-25(36)34(26(37)40-28(4,5)6)15-12-20-19(9-8-17-10-13-31-23(29)22(17)30)32-21-16-18(24(35)38-7)11-14-33(20)21/h8-11,13-14,16H,12,15H2,1-7H3/b9-8+
InChIKeyIOBQNLWTFMEMJY-CMDGGOBGSA-N
MW575.04 g/mol
LogP6.19
Rot. Bonds6

About methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[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]imidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 129264217) has the molecular formula C28H32ClFN4O6 and a molecular weight of 575.04 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]imidazo[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]imidazo[1,2-a]pyridine-7-carboxylate
PubChem CID129264217
Molecular FormulaC28H32ClFN4O6
Molecular Weight575.04 g/mol
Exact Mass574.20
IUPAC Namemethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[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)nc2c1
InChIInChI=1S/C28H32ClFN4O6/c1-27(2,3)39-25(36)34(26(37)40-28(4,5)6)15-12-20-19(9-8-17-10-13-31-23(29)22(17)30)32-21-16-18(24(35)38-7)11-14-33(20)21/h8-11,13-14,16H,12,15H2,1-7H3/b9-8+
InChIKeyIOBQNLWTFMEMJY-CMDGGOBGSA-N
XLogP6.19
TPSA112.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.04
LogP ≤ 56.19
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]imidazo[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]imidazo[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]imidazo[1,2-a]pyridine-7-carboxylate (CID 129264217) is methyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[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]imidazo[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]imidazo[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)nc2c1.
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]imidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is IOBQNLWTFMEMJY-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H32ClFN4O6/c1-27(2,3)39-25(36)34(26(37)40-28(4,5)6)15-12-20-19(9-8-17-10-13-31-23(29)22(17)30)32-21-16-18(24(35)38-7)11-14-33(20)21/h8-11,13-14,16H,12,15H2,1-7H3/b9-8+.
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]imidazo[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]imidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 575.04 g/mol, XLogP of 6.19, 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]imidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 129264217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).