methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate

C19H18ClFN4O2 — CID 129264221

IUPACmethyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(CCN)c(/C=C/c3ccnc(Cl)c3F)nc2c1C
InChIInChI=1S/C19H18ClFN4O2/c1-11-13(19(26)27-2)7-10-25-15(5-8-22)14(24-18(11)25)4-3-12-6-9-23-17(20)16(12)21/h3-4,6-7,9-10H,5,8,22H2,1-2H3/b4-3+
InChIKeyJHNQQOGENNVSEY-ONEGZZNKSA-N
MW388.83 g/mol
LogP3.29
Rot. Bonds5

About methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate

methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 129264221) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate
PubChem CID129264221
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC Namemethyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(CCN)c(/C=C/c3ccnc(Cl)c3F)nc2c1C
InChIInChI=1S/C19H18ClFN4O2/c1-11-13(19(26)27-2)7-10-25-15(5-8-22)14(24-18(11)25)4-3-12-6-9-23-17(20)16(12)21/h3-4,6-7,9-10H,5,8,22H2,1-2H3/b4-3+
InChIKeyJHNQQOGENNVSEY-ONEGZZNKSA-N
XLogP3.29
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminoethyl)-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-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate (CID 129264221) is methyl 3-(2-aminoethyl)-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-aminoethyl)-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-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(CCN)c(/C=C/c3ccnc(Cl)c3F)nc2c1C.
What is the InChIKey of methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is JHNQQOGENNVSEY-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c1-11-13(19(26)27-2)7-10-25-15(5-8-22)14(24-18(11)25)4-3-12-6-9-23-17(20)16(12)21/h3-4,6-7,9-10H,5,8,22H2,1-2H3/b4-3+.
What are the key properties of methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate?
methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 388.83 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]-8-methylimidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 129264221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).